Appendix 1

Atomic Binding Energies for Each

Subshell for Elements Z = 1-106

Values are given in eV for free atoms referenced to the vacuum potential.
(For solids one must subtract the work function if referenced to the Fermi
level, which is on the average about 4 eV.)
The table is based mainly on Lotz, * with the following exceptions: (1)
Values of Kr and Xe have been amended according to Siegbahn et a/.t (2)
Experimental data (+4 eV) ofM. O. Krause (private communication) are used
for Am, Cm, Bk, Cf, and Es as marked with asterisk [see also Krause and
WuilleumierH (3) Values of subshells K, L, M, and N l • 2, 3 of elements 96-106
taken from Carlson et al.§ (4) Values for subshells N 4,5,6,7' 0, P, and Q for
Z = 96-106 and PI, 2, 3 for Z = 87-95 taken from eigenvalues calculated by Lu
et a/.tt (5) Values plus 4 eV marked with dagger taken from Bearden and
Burr.**
* W. Lotz, J. Opt. Soc. Am. 60, 206 (1970).
t K. Siegbahn et al., ESCA Applied to Free Molecules (North-Holland, Amsterdam, 1969).
t M. O. Krause and F. WuiJIeumier in Electron Spectroscopy, Proc. Int. Con!, Asilomar,
/971, ed. by D. A. Shirley (North-Holland, Amsterdam, 1972), p. 759.
§ T. A. Carlson, C. W. Nestor, Jr., F. B. Malik, and T. C. Tucker, Nucl.Phys. A135, 57(1969).
H C. C. Lu, T. A. Carlson, F. B. Malik, T. C. Tucker, and C. W. Nestor, Jr., Atomic Data 3,
1 (1971).
** J. A. Bearden and A. F. Burr, Rev. Mod. Phys. 39, 125 (1967).

337
 w
~

TABLE A1.A
Binding Energies of Electrons in Free Atom (eV) : Z = 1-53

z K L, L2 L3 M, M2 M3 M4 Ms N, N2 N3 N4 Ns 0, 02.3

1 H 13.60
2 He 24.59
3 Li 58 5.392
4 Be 115 9.322
5 B 192 12.93 8.298
6 C 288 16.59 11.26
7 N 403 20.33 14.53
8 0 538 28.48 13.62
9 F 694 37.85 17.42
10 Ne 870.1 48.47 21.66 21.56
11 Na 1075 66 34 34 5.139
12 Mg 1308 92 54 54 7.646
13 Al 1564 121 77 77 10.62 5.986
14 Si 1844 154 104 104 13.46 8.151
15 P 2148 191 135 134 16.15 10.49
16 S 2476 232 170 168 20.20 10.36
17 CI 2829 277 208 206 24.54 12.97
18 Ar 3206.3 326.5 250.6 248.5 29.24 15.94 15.76 »-0
19 K 3610 381 299 296 37 19 18.7 4.341 -0
20 Ca 4041 441 353 349 46 28 28 6.113 m
21 Sc 4494 503 408 403 55 33 33 8 6.540 Z
22 Ti 4970 567 465 459 64 39 38 8 6.820
0
23 V 5470 633 525 518 72 44 43 8 6.740 X
24 Cr 5995 702 589 580 80 49 48 8.25 6.765
»
""C
25 Mn 6544 755 656 645 89 55 53 9 7.434 ""C
m
26 Fe 7117 851 726 713 98 61 59 9 7.870 Z
27 Co 7715 931 800 785 107 68 66 9 7.864 0
28 Ni 8338 1015 877 860 117 75 73 10 10 7.635 X
29 Cu 8986 1103 958 938 127 82 80 II 10.4 7.726
30 Zn 9663 1198 1047 1024 141 94 91 12 11.2 9.394
31 Ga 10371 1302 1146 1119 162 III 107 21 20 II 6.00
32 Ge 11107 1413 1251 1220 184 130 125 33 32 14.3 7.90
33 As 11871 1531 1362 1327 208 151 145 46 45 17 9.81
34 Se 12662 1656 1479 1439 234 173 166 61 60 20.15 9.75
35 Br 13481 1787 1602 1556 262 197 189 77 76 23.80 11.85
36 Kr 14327 1924.6 1730.9 1678.4 292.8 222.2 214.4 95.0 93.8 27.51 14.65 14.00
37 Rb 15203 2068 1867 1807 325 251 242 116 114 32 16 15.3 4.18
38 Sr 16108 2219 2010 1943 361 283 273 139 137 40 23 22 5.69
39 Y 17041 2375 2158 2083 397 315 304 163 161 48 30 29 6.38 6.48
40 Zr 18002 2536 2311 2227 434 348 335 187 185 56 35 33 8.61 6.84
41 Nb 18990 2702 2469 2375 472 382 367 212 209 62 40 38 7.17 6.88
42 Mo 20006 2872 2632 2527 511 416 399 237 234 68 45 42 8.56 7.10
43 Tc 21050 3048 2800 2683 551 451 432 263 259 74 49 45 8.6 7.28
44 Ru 22123 3230 2973 2844 592 488 466 290 286 81 53 49 8.50 7.37
45 Rh 23225 3418 3152 3010 634 526 501 318 313 87 58 53 9.56 7.46
46 Pd 24357 3611 3337 3180 677 565 537 347 342 93 63 57 8.78 8.34
47 Ag 25520 3812 3530 3357 724 608 577 379 373 101 69 63 II 10 7.58
48 Cd 26715 4022 3732 3542 775 655 621 415 408 112 78 71 14 13 8.99
49 In 27944 4242 3943 3735 830 707 669 455 447 126 90 82 21 20 10 5.79
50 Sn 29204 4469 4160 3933 888 761 719 497 489 141 102 93 29 28 12 7.34
51 Sb 30496 4703 4385 4137 949 817 771 542 533 157 114 104 38 37 15 8.64
52 Te 31820 4945 4618 4347 1012 876 825 589 578 174 127 177 48 46 17.84 9.01
53 I 33176 5195 4858 4563 1078 937 881 638 626 193 141 131 58 56 20.61 10.45

~
 CAl
TABLE A1.B "..
0
Binding Energies of Electrons in Free Atom (eV) : Z = 54-80
z K L, L2 L3 M, M2 M3 M4 Ms N, N2 N3
54 Xe 34565 5453.2 5107.2 4787.3 1148.7 1002.1 940.6 689.0 676.4 213.2 157 145.5
55 Cs 35987 5717 5362 5014 1220 1068 1000 742 728 233 174 164
56 Ba 37442 5991 5626 5249 1293 1138 1063 797 782 254 193 181
57 La 38928 6269 5894 5486 1365 1207 1124 851 834 273 210 196
58 Ce 40446 6552 6167 5726 1437 1275 1184 903 885 291 225 209
59 Pr 41995 6839 6444 5968 1509 1342 1244 954 934 307 238 220
60 Nd 43575 7132 6727 6213 1580 1408 1303 1005 983 321 250 230
61 Pm 45188 7432 7017 6464 1653 1476 1362 1057 1032 335 261 240
62 Sm 46837 7740 7315 6720 1728 1546 1422 1110 1083 349 273 251
63 Eu 48522 8056 7621 6981 1805 1618 1484 1164 1135 364 286 262
64 Od 50243 8380 7935 7247 1884 1692 1547 1220 1189 380 300 273
65 Tb 51999 8711 8256 7518 1965 1768 1612 1277 1243 398 315 285
66 Dy 53792 9050 8585 7794 2048 1846 1678 1335 1298 416 331 297
67 Ho 55642 9398 8922 8075 2133 1926 1746 1395 1354 434 348 310
68 Er 57489 9754 9267 8361 2220 2008 1815 1456 1412 452 365 323
69 Tm 59393 10118 9620 8651 2309 2092 1885 1518 1471 471 382 336
70 Yb 61335 10490 9981 8946 2401 2178 1956 1580 1531 490 399 349
71 Lu 63320 10876 10355 9250 2499 2270 2032 1647 1596 514 420 366
72 Hf 65350 11275 10742 9564 2604 2369 2113 1720 1665 542 444 386
73 Ta 67419 11684 11139 9884 2712 2472 2197 1796 1737 570 469 407
74 W 69529 12103 11546 10209 2823 2577 2283 1874 1811 599 495 428
75 Re 71681 12532 11963 10540 2937 2686 2371 1953 1887 629 522 450
76 Os 73876 12972 12390 10876 3054 2797 2461 2035 1964 660 551 473 :>
'"D
77 Ir 76115 13422 12828 11219 3175 2912 2554 2119 2044 693 581 497 '"D
m
78 Pt 78399 13883 13277 11567 3300 3030 2649 2206 2126 727 612 522 z
79 Au 80729 14356 13738 11923 3430 3153 2748 2295 2210 764 645 548 0
2390 2300 806 683 579 X
80 Hg 83108 14845 14214 12288 3567 3283 2852
 ~
"'tl
TABLE Al.B (continued) "'tl
m
Z
Z N4 Ns N6 N7 01 O2 03 04 Os PI 0
X
54 Xe 69.5 67.5 23.39 13.43 12.13
55 Cs 81 79 25 14 12.3 3.89
56 Ba 94 92 31 18 16 5.21
57 La 105 103 36 22 19 5.75 5.58
58 Ce 114 111 6 39 25 22 6 5.65
59 Pr 121 117 6 41 27 24 5.42
60 Nd 126 122 6 42 28 25 5.49
61 Pm 131 127 6 43 28 25 5.55
62 Sm 137 132 6 44 29 25 5.63
63 Eu 143 137 6 45 30 26 5.68
64 Gd 150 143 6 46 31 27 6 6.16
65 Tb 157 150 6 48 32 28 6 5.85
66 Dy 164 157 6 50 33 28 5.93
67 Ho 172 164 6 52 34 29 6.02
68 Er 181 172 6 54 35 30 6.10
69 Tm 190 181 7 56 36 30 6.18
70 Yb 200 190 8 7 58 37 31 6.25
71 Lu 213 202 13 12 62 39 32 6.6 7.0
72 Hf 229 217 21 20 68 43 35 7.0 7.5
73 Ta 245 232 30 28 74 47 38 8.3 7.9
74 W 261 248 38 36 80 51 41 9.0 8.0
75 Re 278 264 47 45 86 56 45 9.6 7.9
76 Os 295 280 56 54 92 61 49 9.6 8.5
77 Ir 314 298 67 64 99 66 53 9.6 9.1
78 Pt 335 318 78 75 106 71 57 9.6 9.0
79 Au 357 339 91 87 114 76 61 12.5 11.1 9.23
80 Hg 382 363 107 103 125 85 68 14 12 10.4
.,......w
 Co)
01:0
TABLE A1.C N

Binding Energies of Electrons in Free Atom (eV) : Z = 81-106

z K Ll L2 L3 Ml M2 M3 M4 Ms Nl N2 N3
81 TI 85536 15350 14704 12662 3710 3420 2961 2490 2394 852 726 615
82 Pb 88011 15867 15206 13041 3857 3560 3072 2592 2490 899 769 651
83 Bi 90534 16396 15719 13426 4007 3704 3185 2696 2588 946 813 687
84 Po 93106 16937 16244 13816 4161 3852 3301 2802 2687 994 858 724
85 At 95729 17490 16782 14212 4320 4005 3420 2910 2788 1044 904 761
86 Rn 98404 18055 17334 14615 4483 4162 3452 3019 2890 1096 951 798
87 Fr 101134 18637 17903 15028 4652 4324 3666 3134 2998 1153 1003 839
88 Ra 103919 19237 18488 15449 4827 4491 3793 3254 3111 1214 1060 884
89 Ac 106759 19850 19086 15874 5005 4661 3921 3374 3223 1274 1116 928
90 Th 109654 20475 19696 16303 5185 4833 4049 3494 3335 1333 1171 970
91 Pa 112604 21112 20318 16735 5368 5008 4178 3613 3446 1390 1225 1011
92 U 115611 21762 20953 17171 5553 5187 4308 3733 3557 1446 1278 1050
93 Np 118676 22427 21602 17612 5742 5370 4440 3854 3669 1504 1331 1089
94 Pu 121800 23109 22267 18059 5936 5557 4574 3977 3783 1563 1384 1128
95 Am 124984 23803 22949 18512 6135 5748 4710 4102 3898 1623 1439 1167
96 Cm 128261 24523 23654 18974 6313 5946 4828 4236 4014 1664 1493 1194
97 Bk 131586 25260 24372 19440 6523 6149 4968 4366 4133 1729 1554 1236
98 Cf 134967 26008 25103 19907 6733 6352 5103 4492 4247 1789 1610 1273
99 Es 138440 26781 25859 20383 6954 6566 5247 4225 4369 1857 1674 1316
100 Fm 141962 27581 26642 20872 7187 6791 5399 4767 4498 1933 1746 1366
101 Md 145571 28390 27434 21354 7413 7010 5540 4898 4616 1998 1807 1404
102 No 149273 29228 28253 21849 7651 7242 5689 5037 4743 2071 1876 1449
103 Lw 153040 30091 29101 22356 7903 7487 5848 5185 4877 2153 1954 1501 »
""0
104 156889 30974 29973 22870 8161 7738 6009 5336 5014 2237 2034 1554 ""0
m
105 160820 31884 30869 23389 8427 7997 6172 5489 5152 2324 2117 1609 z
0
106 164820 32811 31787 23915 8698 8263 6338 5644 5292 2413 2202 1664 X
 »"'0
"'0
TABLE A1.C (continued) m
Z
0
Z N4 Ns N6 N7 01 O2 03 04 Os 06 07 PI P2 P3 P4,s QI X
81 Tl 411 391 127 123 139 98 79 21 19 8 6.11
82 Pb 441 419 148 144 153 111 90 27 25 10 7.42
83 Bi 472 448 170 165 167 125 101 34 32 12 7.29
84 Po 503 478 193 187 181 139 112 41 38 15 8.43
85 At 535 508 217 211 196 153 123 48 44 19 11 9.3
86 Rn 567 538 242 235 212 167 134 55 51 24 14 10.7
87 Fr 603 572 268 260 231 183 147 65 61 33 19 14 4.0
88 Ra 642 609 296 287 253 201 161 77 73 40 25 19 5.28
89 Ac 680 645 322 313 274 218 174 88 83 45 29 22 5.7 6.3
90 Th 717 679 347 338 293 233 185 97 91 50 33 25 6 6
91 Pa 752 712 372 362 312 248 195 104 97 6 50 32 24 6 6
92 U 785 743 396 386 329 261 203 110 101 6 52 34 24 6.1 6
93 Np 819 774 421 410 346 274 211 116 106 6 54 35 25 6 6
94 Pu 853 805 446 434 356t 287 219 122 111 6 53 34 23 6
95 Am 887* 836* 467* 452* 355* 301 220* 123* 112* 6 54* 44* 36* 6.0
96 Cm 919 864 494* 479* 384 314 239 126* 119* 11 60 39 27 5 6
97 Bk 955 898 520* 504* 401 329 248 142 124* 12 63 41 27 4 6
98 Cf 987 925 546* 529* 412 338 251 142 129 9 61 39 25 6
99 Es 1024 959 573* 554* 429 353 260 148 135* 9 63 40 25 6
100 Fm 1068 1000 606 587 453 375 275 160 145 15 69 45 29 4 7
101 Md 1100 1029 627 607 464 384 278 160 144 11 67 43 26 6
102 No 1139 1064 654 633 483 400 287 166 149 14 11 69 44 26 6
103 Lw 1186 1106 689 666 509 424 303 178 160 20 17 76 49 30 4 7
104 1233 1149 724 700 535 448 318 190 171 26 23 82 55 33 5 8
105 1281 1193 760 735 562 473 335 203 183 32 29 89 60 36 6 8
106 1330 1238 797 770 590 499 350 216 194 39 35 96 65 39 7 9
Co)
...
Co)
Appendix 2

Energy Separation between j

Subshells in Atoms

The energy separation in eV between the filledj subshells (l + t, /- t) is

tabulated for all the elements from Z = 10 to lOS. JL 2 , 3, JM2 , 3, JM4 ,5,
JN2 , 3, JN4 , 5, JN6 , 7, J0 2 , 3, J0 4 , 5, J0 6 , 7, JP 2 , 3 correspond, respectively, to
differences in the subshell binding energies: (2Pl/2 - 2P3/2), (3Pl/2 - 3p3/2),
(3d3/2 - 3d5/2), (4Pl/2 - 4p3/2), (4d3j2 - 4d5/2), (4/5/2 - 4/712 ), (SPl12 - SP3/2),
(Sd3/2 - Sd512 ), (S/512 - S/7I2)' and (6Pl/2 - 6P3/2)' The values are taken
from differences in eigenvalues listed by Lu et al. * as obtained from relativistic
Hartree-Fock-Slater wave functions for the free atoms. In many instances,
particularly for the less tightly bound core shells, these values are more reliable
than those available from experiment. The values should be of help to the elec-
tron spectroscopist in identifying the pairs of lines associated with a given sub-
shell, and in deconvoluting that pair when not clearly separated in energy.
Generally, the pair of lines has the relative intensities: [2(1 + t) + 1]/
[2(1- -t) + 1], or P3/2/Pl/2 = 2: 1, dsdd3/2 = 3: 2, and 17/2/ls/2 = 4: 3. These
generalizations can break down when the photon energy is close to the ioniza-
tion threshold or when Coster-Kronig transitions broaden the peak associated
with the lower j subshell.

* C. C. Lu, T. A. Carlson, F. B. Malik, T. C. Tucker, and C. W. Nestor, Jr., Atomic Data 3,

1 (1971).

345
Z ..1L2•3 ..1MZ • 3 ..1M4 • S ..1N2•3 ..1N4 • S ..1N6 • 7 ..102•3 ..104 • 5 ..106 • 7 ..1P2.3 W
&
10 Ne 0.12
11 Na 0.20
12 Mg 0.32
13 AI 0.48
14 Si 0.70
15 P 0.99
16 S 1.35
17 Cl 1.81
18 Ar 2.23 0.17
19 K 3.05 0.30
20 Ca 3.88 0.43
21 Sc 4.87 0.56
22 Ti 6.04 0.71
23 V 7.41 0.89
24 Cr 9.00 1.08
25 Mn 10.8 1.35
26 Fe 12.9 1.63
27 Co 15.3 1.95
28 Ni 18.1 2.32
29 Cu 21.2 2.69 0.31
30 Zn 24.6 3.20 0.40
31 Ga 28.5 3.79 0.51
32 Ge 32.8 4.47 0.65
33 As 37.5 5.25 0.80
34 Se 42.8 6.13 0.97
35 Dr 48.7 7.13 1.17
36 Kr 55.1 8.25 1.40 0.72 »
"tI
37 Rb 62.2 9.50 1.66 0.99 "tI
m
38 Sr 70.0 10.9 1.95 1.29 z
0
39 Y 78.4 12.5 2.28 1.59 X
40 Zr 87.7 14.2 2.65 1.93 ...,
41 Nb 97.8 16.1 3.06 2.25
42 Mo 108.7 18.2 3.51 2.65 :t>
-0
20.5 4.01 3.14 -0
43 Tc 120.6 m
44 Ru 133.5 22.9 4.55 3.58 z
0
45 Rh 147.3 25.7 5.15 4.11 X
46 Pd 162.3 28.6 5.81 4.65 0.50 N
47 Ag 178.5 31.9 6.52 5.33 0.63
48 Cd 195.8 35.4 7.30 6.10 0.78
49 In 214.5 39.2 8.14 6.97 0.95
50 Sn 234.5 43.3 9.06 7.92 1.14
51 Sb 255.9 47.7 10.1 8.98 1.35
52 Te 278.9 52.5 11.1 10.1 1.59
53 I 303.4 57.7 12.3 11.4 1.84
54 Xe 329.6 63.2 13.5 12.8 2.13 1.41
55 Cs 358 69.2 14.9 14.3 2.44 1.86
56 Ba 387 75.8 16.3 16.0 2.78 2.32
57 La 419 82.4 17.8 17.8 3.16 2.77
58 Ce 453 89.8 19.5 19.5 3.49 3.01
59 Pr 489 97.7 21.3 21.2 3.79 3.02
60 Nd 527 106.1 23.2 23.2 4.16 3.27
61 Pm 568 115.1 25.2 25.3 4.57 3.53
62 Sm 611 124.6 27.3 27.5 4.99 3.80
63 Eu 657 134.8 29.6 29.9 5.44 4.08
64 Gd 705 145.6 32.0 32.6 5.98 4.68
65 Tb 756 157.2 34.6 35.1 6.42 4.69
66 Dy 810 169.4 37.3 38.0 6.97 5.01
67 Ho 868 182.4 40.2 41.1 7.54 5.35
68 Er 928 196.1 43.2 44.3 8.14 5.71
69 Tm 992 210.7 46.4 47.7 8.78 6.09
70 Yb 1060 226.2 49.8 51.4 9.45 1.45 6.48
71 Lu 1131 242.5 53.4 55.4 10.2 1.67 7.34
72 Hf 1206 259.8 57.1 59.7 11.1 1.90 8.28
Co)
73 Ta 1285 278.0 61.0 64.4 12.0 2.14 9.30 ~
......
74 W 1368 297.3 65.1 69.3 12.9 2.41 10.4
Z .dL2. 3 .1M2. 3 .1M4 • 5 .1N2. 3 .1N4 • 5 .1N6 • 7 .102•3 .104 • 5 .106 • 7 .1P2.3
Col

75 Re 1456 317.7 69.4 74.5 13.9 2.69 11.6

it
76 Os 1548 339.2 74.0 80.2 15.0 3.00 12.9
77 Ir 1646 361.9 78.7 86.1 16.2 3.33 14.3
78 Pt 1748 385.9 83.7 92.5 17.4 3.67 15.7
79 Au 1855 411 89.0 99.3 18.7 4.04 17.3 1.73
80 Hg 1968 438 94.4 106.4 20.1 4.44 19.2 2.06
81 TI 2087 466 100.1 114.0 21.5 4.86 21.2 2.45
82 Pb 2212 496 106.1 122.1 23.0 5.31 23.4 2.83
83 Bi 2343 527 112.4 130.7 24.6 5.78 25.8 3.29
84 Po 2481 560 118.9 139.8 26.3 6.29 28.4 3.72
85 At 2626 594 125.7 149.4 28.1 6.82 31.1 4.22
86 Rn 2778 631 132.8 159.6 30.0 7.39 34.1 4.74 4.07
87 Fr 2938 669 140.2 170.4 32.0 7.98 37.3 5.31 5.17
88 Ra 3105 709 147.9 181.8 34.1 8.61 40.7 5.91 6.30
89 Ac 3281 752 156.0 193.9 36.3 9.28 44.3 6.55 7.39
90 Th 3466 797 164.3 206.6 38.5 9.98 48.2 7.24 8.53
91 Pa 3660 844 173.1 220.1 41.0 10.7 52.0 7.80 8.81
92 U 3863 893 182.2 234.3 43.5 11.5 56.2 8.46 9.53
93 Np 4077 945 191.6 249.3 46.1 12.3 60.6 9.14 10.3
94 Pu 4301 1000 201.4 265.1 48.8 13.1 65.1 9.79 10.5
95 Am 4536 1057 211.6 281.8 51.7 14.0 70.0 10.5 11.3
96 Cm 4783 1118 222.2 299.5 54.7 14.9 75.3 11.4 12.6
97 Bk 5042 1182 233.2 318 57.8 15.9 80.9 12.2 13.5
98 Cf 5314 1248 244.6 338 61.0 16.9 86.5 13.0 13.7
99 Es 5600 1319 256.5 358 64.4 18.0 92.7 13.9 14.6
100 Fm 5899 1393 268.8 380 67.9 19.1 99.3 14.9 16.3
101 Md 6214 1471 281.5 403 71.6 20.2 106.0 15.8 16.5 ~
"tI
102 No 6545 1552 294.7 427 75.4 21.4 113.3 16.8 2.56 17.6 "tI
m
103 Lw 6892 1639 308 453 79.4 22.7 121.2 17.9 2.89 19.5 z
0
104 7256 1729 322 480 83.6 24.0 129.5 19.1 3.23 21.7
X
105 7639 1824 337 509 87.9 25.3 138.4 20.3 3.59 24.0 N
106 8041 1924 352 539 92.4 26.7 147.8 21.7 3.97 26.4
Appendix 3

Compilation of Data on Shifts in

Core Binding Energies

This appendix is a compilation of data relating to core binding energies

as a function of their chemical environment. For each element references are
given to papers where inner shell binding energies have been measured by means
ofx-ray photoelectron spectroscopy for a specific chemical state. For common
elements, e.g., carbon or sulfur, I have been more selective in listing references.
For elements where fewer studies have been carried out, I have tried to list
each instance in which that element was measured. The references underlined,
e.g., 10, are given on pp. 408-410. The other references, which constitute the
majority, correspond to those given for Chapter 5.
For each element a selection of binding energies in eV for various com-
pounds is given. These are chosen arbitrarily to give some qualitative indication
of the scope of the chemical shifts. (The most commonly studied subshells are
given in parentheses.) The energies of the solids are given relative to the Fermi
level, while those of gases are given relative to the vacuum level. Unless indicated
the results are for solids. Different investigators use different standards, but I
have not tried to renormalize the results to some common standard, except in
the case of Jorgensen (Refs. 32,94, 104, 140, 143). Here, I have subtracted 5.0
eV, since this author relates his data to C(ls) of hydrocarbon equals 290 eV,
whereas 285 eV would be more in line for that of the Fermi level. Although
most authors quote their binding energies to a couple of tenths of an eV, the
reproducibility between different laboratories is often much poorer. These
tables are thus of value for obtaining a qualitative picture rather than for
giving definitive standards. For some compounds, values relating to the cal-
culated charge or the oxidation state are given. q(P), q(CNDO), q(EH) stand
for calculated charge using, respectively, Pauling's electronegativity, CNDO
calculations, and extended Huckel calculations.
349
350 APPENDIX 3

As with the main body of this book, Appendix 3 is based on a literature

research up through 1974. To supplement this table, the reader is strongly
advised to see K. Siegbahn, D. A. Allison, and J. H. Allison, Handbook of
Spectroscopy, Vol. I (ed. by J. W. Robinson; CRC Press, Cleveland, Ohio,
1974), Table III (pp. 518-572). The literature appears to be covered through
1972, and 181 references are cited. About 4000 binding energies are listed.

Li (1 s) Z = 3
Compound E LiE q(P) Ref.
Li (metal) 48.7 0 0 79
Li acetate 54.6 5.9 0.36 79
LiCl 55.4 6.7 0.64 79
Li 2S04 55.6 6.9 0.63 79
LiBr 56.1 7.4 0.65 79
LiF 56.3 7.6 0.98 79
Refs.: 39, 90, 92; 7J.
Be (1 s) Z = 4
Compound E LiE Ref.
Be 111.4 0 24
BeO 114.2 2.8 24
BeF2 116.3 4.9 24
Refs.: 39; M, D.
B (1 s) Z = 5
Compound E LiE q(CNDO) Ref.
Solid
B4C 186.7 -0.8 72a
B(amorph) 187.5 0.0 0.0 72a
BlOH14 188.0 0.5 72a
BN 190.2 2.7 72a
Na2B306 192.2 4.7 0.32 72a
H3B03 193.2 5.7 0.65 72a
NaBF4 195.1 7.3 0.75 72a
Gas
BH3N(CH3h 193.7 0 -0.08 73
BH3CO 195.2 1.5 -0.43 73
B(CH3h 196.4 2.7 0.13 73
B2H 6 196.5 2.8 -0.03 73
B(OCH3h 198.4 4.7 0.49 73
BCh 200.5 6.8 0.25 73
BF3 202.8 9.1 0.70 73
Re&.:29, 39, 72, 73;~,39.
APPENDIX 3 351

C (1s) Z = 6
Compound E8 £lED q(CNDO) q(P) Ref.

Solid
HfC 281.0 -4.0 46a
TiC 281.7 -3.3 46a
WC 282.9 -2.1 46a
C (graphite) 284.3 -0.7 0 0 26
C*H 3 CH 2 NH 2 285.0 0.0 -0.06 -0.12 24
C*H 3 COOH 285.0 0.0 -0.16 -0.12 24
C6H 6 285.0 0.0 om -0.04 24
KCN 285.0 0.0 -0.31 24
CH 3 C*H 2 NH 2 285.7 0.7 0.14 -0.01 24
CH 3 0H 287.2 2.2 0.18 0.10 24
CH2 Br 2 2.3 0.27 24
HCOH 287.9 2.9 0.27 0.36 24
CH 3 C*OCH 3 288.1 3.1 0.30 0.44 24
C6 F 6 288.9 3.9 0.15 0.43 24
CH 3 C*OONa 289.0 4.0 0.43 0.56 24
CHCI 3 289.8 4.8 0.29 0.68 24
(CH 3 )CH 290.1 5.1 184
C*O(OCH 3h 291.4 6.4 0.55 0.88 24
COF2 294.1 9.1 0.71 1.30 24
CHF 3 294.9 9.9 0.68 1.25 24
CF4 296.9 11.9 0.85 1.72 24
Gas
CH 4 290.7 0 -0.08 -0.16 48
C*H 3 CH 2 OH 290.9 0.2 -0.16 -0.12 48
C*H 3 (COCH 3 ) 291.2 0.5 -0.13 -0.12 48
CH 3 0H 292.3 1.6 0.17 0.10 48
CH 3 C*H 2 OH 292.3 1.6 0.14 0.22 48
CS 2 293.1 2.4 0.00 0.25 48
CH 3 C*OCH 3 293.8 3.1 0.30 0.44 48
*CO./C2 H s 294.5 3.8 0.66 48
""-OC 2 H s
CH 3 *COOH 295.4 4.7 0.44 0.66 48
CO 295.9 5.2 0.02 0.55 48
CO 2 297.5 6.8 0.61 0.88 48
CHF3 298.8 8.1 0.68 1.26 48
CF4 301.8 11.1 0.85 1.73 48

Refs.: I, 10,22,24,30, 34c, 41, 42, 43, 44, 46, 48, 71, 81, 99,100,101,102,103,104,106,180,184,
185, 186, 198,321,322; },j,17,1(l,~, g &.2.
352 APPENDIX 3

N(1s)Z=7
Compound EB .dEB q(CNDO) q(P) Ref.

Solid
CrN 396.6 0.0 47
VN 397.2 0.6 47
P3N S 397.8 1.2 47
CsHsN 398.0 1.4 -0.166 1
BN 398.2 1.6 47
C 6 H sCN 398.4 1.8 -0.226 1
KSCN 398.5 1.9 47
NaN*NN* 399.3 2:1 -0.548 1
(CONH2h 400.0 3.4 -0.133 47
Na2(ON*N02) 400.9 4.3 -0.195 1
C4H sN 401.1 4.5 44
(C2H s)4N CI 401.1 4.5 50
NaN20 7 401.3 4.7 -0.256 47
S4N4 402.1 5.5 47
NH30HCl 402.1 5.5 0.219 47
(CH3)4NB3H S 402.2 5.6 0.185 47
(CH 3hNO 402.2 5.6 0.079 47
Na{NN*N) 403.7 7.1 0.096 47
NaiONN*02) 403.9 7.3 0.140 47
NaN02 404.1 7.5 0.100 47
C6 HSN02 405.1 8.5 0.347 1
p-*N0 2 C6 H 4 CONH 2 405.9 9.3 47
trans[Co(enMN0 2 h]N*03 406.8 10.2 47
NaN*03 407.4 10.8 0.429 47
Gas
(CH3hN 404.7 -5.2 -0.14 -0.15 17
(CH 3hNH 404.9 -5.0 -0.17 -0.23 17
CH 2NH2 405.1 -4.8 -0.21 -0.32 17
NH3 405.6 -4.3 -0.26 -0.39 17
N2H4 406.1 -3.8 -0.14 -0.26 17
HCN 406.8 -3.1 -0.10 -0.06 17
N*NO 408.6 -1.3 -0.24 -0.34 17
N2 409.9 0.0 0.0 0.0 17
NO 410.7 0.8 0.05 -0.37 17
ONCl 411.4 1.5 0.17 0.05 17
N2F4 2.4 0.23 0.32 17
NN*O 412.3 2.6 0.52 0.51 17
N0 2 412.9 3.0 0.41 0.53 11
NF3 414.2 4.3 0.30 0.45 17
ONF3 417.0 7.1 0.70 1.24 17

Refs.: 1, 10,28,29, 34c, 39,44,47,48,50,52,54, 57a, 59, 64, 89, 90,120, 131, 145, 164, 183, 197,
297,322,324;~,1,1,!,~,!1,~, !2,~,~,2J,12,&Q,&§,~.
APPENDIX 3 353

o (1s) Z = 8
Compound En AEn q(P) q(CNDO) Ref.

Solid

W-Q
\, fBi
lb ',..' Me
Me
Oe
530.3 0.0 38

(C6 H shPO 531.3 1.0 55

Na2S03 531.9 1.6 61
FeS04 532.5 2.2 61
C 3H 6 0 2S0 2* 532.5 2.2 61
SOF2 533.0 2.7 61
q}N02 533.0 2.7 64
SOCI 2 533.6 3.3 61
C 3H 6 0 2*S02 534.1 3.7 61

Gas
CH 3CHO 537.6 -5.5 -{).44 -{).25 48
C2 H sOH 538.6 -4.5 -{).61 -{).29 48
CH 30H 538.9 -4.2 -{).61 -{).27 48
CH 3COCH 3 539.0 -4.1 -{).44 -0.28 48
S02 539.6 -3.5 -0.44 -{).44 48
H 2O 539.7 -3.4 -{).66 -{).33 48
CH 3COOH 540.8 -3.1 -{).44 -{).32 48
CO 2 540.8 -2.3 -{).44 -{).30 48
N 20 541.2 -1.9 -{).34 48
N02 541.3 -1.8 48
CO 542.1 -1.0 -{).55 -{).02 48
O2 543.1 0 0.00 0.00 48
NO 543.3 0.2 48
Refs.: 1, 10,30,48,55,61,64,70,71, 125, 164;~, g, rz,~,~, 66.
354 APPENDIX 3

F (15) Z = 9
Compound E 11E q(CNDO)(180) Ref.

Solid
NaF 685.4 0.0 107
LiF 686.3 0.9 107
KBF4 688.0 3.4 85
C6 H 3 F 689.6 4.2 106
C6 F 6 690.9 5.5 106

Gas
CH3F 692.4 0.0 0.0 49
C6 HSF 692.4 0.0 0.1 12
C6 F 6 693.7 1.3 1.8 12
CHF3 694.1 1.7 2.1 48
SF6 694.6 2.2 48
CF4 695.0 2.6 3.1 12

Refs.: 39, 41, 48, 85, 98, 100, 101, 104, 106, 107, 108, 176, 180; ~,i2,~, TI.

Na (15, 2p) Z = 11
Compound Ref.

NaF 63.5 o 85
NaCI 64.1 0.6 85
NaBr 64.4 0.9 85
NaI 64.5 1.0 85

Refs.: I, 39, 76, 85, 112, 113.

Mg (15, 2p) Z = 12
Compound Ref.

MgO 52.0 0.0 111

MgF2 55.7 2.9 III
Refs.: 39, 76, III ; ~.
APPENDIX 3 355

AI (2s, 2p) Z = 13
Compound E AE q(P) Ref.

Al 72.4 0.0 0.0 85

AI(C sH 7 0 2h 73.1 0.7 85
Na(AISi0 4) 76
A1 20 3 74.5 2.1 1.90 85
AIN 74.6 2.2 1.29 85
AI 2S3 74.8 2.4 0.66 85
AlI3 74.8 2.4 0.66 85
AICh 74.9 2.5 1.29 85
AlP 75.2 2.8 92
AIBr3 75.4 3.0 1.02 85
K3AIF 6 75.6 3.2 2.37 85
LiAIH4 75.8 3.4 0.25 85
AIF3 76.5 4.1 2.37 85

Refs.: 74, 75, 85, 92, 111; 12.

Si(2p)Z=14
Compound EB AEB Ref.

Solid
Si 99.0 0 77
(C 6 H shSiSi(C 6 H sh 101.3 2.3 77
(SiN4)", 101.8 2.8 77
(C6H ShSi(OHh 101.8 2.8 77
(Na2Si03)n 102.0 3.0 77
SiC 102.2 3.2 77
SiB 4 102.4 3.4 77
[(CH3)2SiOln 102.8 3.8 77
(Si0 2)", quartz 103.0 4.0 77
SiI 4 103.8 4.8 77
(HSi0 3/2)OO 104.2 5.2 77
Na2SiF6 107.4 8.4 77
Gas
Si(CH 3)4 105.8 0 78
SiH 4 107.1 1.3 78
(SiH 3),O 107.7 1.9 78
SiH3Br 108.0 2.2 78
SiH 3 c\ 108.0 2.2 78
SiCl 4 110.3 4.5 78
SiF4 111.5 5.7 78
Refs.: 39, 76, 77, 78, 81;~.
356 APPENDIX 3

P (2p) Z = 15
Compound EB AEB q(EH) q(P) Ref.
CrP 128.8 -1.3 53
BP 129.5 -0.6 53
P (red) 130.1 0 0 0 53
(C6 HShP 131.3 1.2 0.12 27
[(C 6 H shPhHgI2 13l.9 0.8 90
Na3P04 132.1 2.0 3.62 53
(C6 H shPO 132.8 2.7 0.89 55
Na4P207 133.3 3.2 3.35 53
(CH 3PS2h 133.4 3.3 1.59 53
KH 2P04 133.9 3.8 3.67 53
POBr3 134.4 4.3 1.68 27
KPF20 2 134.8 4.7 3.55 53
NH 4PF6 137.3 7.2 3.81 3.54 53
Refs.: 27, 39, 53, 54, 55, 56, 57a, 58b, 59, 60, 90, 113; §.Q.

S (2p) Z = 16
Compound Ee AEB q(P) q(CNDO) Ref.
Solid
Na2S 162.0 -2.2 -0.94 61

o-SH 163.3 -1.9 -O.Q4 61

S2C12 163.7 -0.5 0.06 61

Sa 164.2 0.0 0.00 61

Q 164.5 0.3 0.00 61

o-~-o 166.2
166.7
2.2
2.5
0.44 61
61
Na2S03 0.68
SOCI 2 168.3 4.1 0.56 61
Na2S0 4 168.9 4.7 1.12 61
FeiS04h 169.3 5.1 1.12 61
SOF2 170.2 6.0 1.30 61
S2F IO 174.6 10.4 2.15 61
SF 6 177.4 13.2 2.58 61
Gas (2P312)
CS2 169.8 0 0.00 0.12 48
H2S 170.2 0.4 0.08 0.11 48
S02 174.8 5.0 0.88 0.89 48
SOF2 176.2 6.4 1.30 1.15 48
SF6 18Q.4 10.6 2.58 2.36 48
Refs.: 1, 39,44,46,48, 55, 57a, 61, 64,66,67,68,69,95, 154, 198;~,!2,~,~,1Q,~,~,22.
APPENDIX 3 357

CI (25, 2p) Z = 17
Compound EB (2p) LlEB Ref.

Solid
NaCI 199.1 0 85
K 2PtCl 6 199.1 0 141
AICl 3 199.7 0.7 85
C6 H sCI 201.4 2.3 104
CCl 4 202.7 3.6 42
NaCI0 2 203.1 4.0 1
NaCI0 3 205.7 6.6 1
NaCI0 4 208.7 9.6 1

Gas
EB (2s)
CH 3Cl 277.2 0.0 49
CH 2Cl 2 277.6 0.4 49
CHCh 277.7 0.5 49
CCl 4 278.0 0.8 49

Refs.: 1,35,39,42,56,85, 101, 104, 110, 112, 113, 120, 135, 136, 145, 147, 179; D, ~,~.

K (25, 2p) Z = 19
Compound EB (2p3/2) LlEB Ref.

K 2SiF 6 296.2 3.3 108

KI 296.0 3.1 108
KF 295.4 2.5 108
KN0 3 293.8 0.9 108
K3 Fe(CN)6 292.9 0.0 108
Refs.: 1,39,85,108,112,113,120,135,145, 147; !.2,~.

Ca(2p3/2) Z = 20
Compound Ref.

CaCr04 347.3 o 39
Ca(I0 3)2 349.7 2.4 39
CaF2 351.0 3.7 39

Ref.: 39.

Sc (2P3/2) Z = 21
Compound Ref.

SC20 3 403.8 o 39
(NH 4)3SCP6 405.0 1.2 39
SC2(S04h 405.1 1.3 39
Ref.: 39.
358 APPENDIX 3

Ti (2s, 2P3/2) Z = 22
Compound EB JEB Ref.

Ti 0 46a
TiB2 0.3 46a
TiC 1.3 46a
TiN 1.5 46a
Ti02 4.9 46a
Ti0 2 460.3 (4.9) 39
K2TiF6 464.0 8.6 39

Refs.: 39, 460,115.

v (2P3/2) Z = 23
Compound EB (2p3/2) JEB Ref.

V 512.4 0 36
V(acac)2 514.0 1.6 36
(NH4 hVS 4 514.1 1.7 39
{ 515.6 3.2 116
WV20 6 516.6 4.2 116
517.6 5.2 116
V20 S 516.6 4.2 36
V20 S 517.2 4.8 39
V20 S 517.6 5.2 116
YV04 518.4 6.0 39
Refs.: 39, 46b, 46c, 87, 115, 116;~.

Cr (2P3/2, 3p) Z = 24
E
Compound 3p 2P3/2 jE q(P) Ref.
Cr 43.2 0 0 71
CrN 43.2 0 71
Cr2S3 575.0 0.4 0.54 117
CrBr3 576.4 1.8 0.91 117
Cr20 3 45.6 577.0 2.4 1.78 87,117
CrCl 3 577.6 3.0 1.16 117
K 3Cr(SCN)6 577.7 3.1 1.74 117
Cr(CO)6 45.8 578.5 3.9 213
CrF3 580.5 5.1 2.29 117
K 2Cr20 7 48.7 5.5 3.44 71
Refs.: 39, 71, 87, 115, 117, 118, 119,213;~,~.
APPENDIX 3 359

Mn (2P3/2, 3p) Z = 25
Compound EB (2p3/Z) LlEB q(P) Ref.

MnS 640.5 0 0.44 117

Mn Z03 640.9 0.4 1.89 117
K4Mn(CN)6 641.4 0.9 1.13 117
MnN 641.5 1.0 1.29 117
MnO 641.7 1.2 1.26 117
MnCl z 642.1 1.6 0.86 117
MnOz 642.4 1.9 2.53 117
MnF3 642.8 2.3 2.37 117

Refs.: 39, 117,201; 22, 66.

Fe (2P3/2, 3p) Z = 26
EB LlEB
Compound 3p 2P3/z 2p 2p3/Z q(P) Ref.

Fe 52.0 0 0 0 68
FeSz 53.0 1.0 0.45 68
FeBr3 710.3 1.2 0.66 117
Fe(CsHsh 53.7 710.8 1.7 1.7 1.00 68, 125
F e Z0 3 711.5 1.54 117
Fe(CO)s 54.0 713.0 2.0 4.5 1.02 68, 125
K 4Fe(CN)6 54.0 2.0 1.03 68
Fez(CO)g 54.6 2.6 1.30 68
K3Fe(CN)6 55.0 3.0 1.24 68
K3FeF6 57.7 714.l 5.7 5.0 1.81 68, 117
FeF3 714.4 5.3 2.l1 117
Refs.: 39, 67, 68, 69,117,126,127,128,188,190,294;}l.

Co (2P3/2, 3p) Z = 27
Compound EB (2p3/Z) AEB q(P) Ref.

K 3Co(CN)6 778.8 0 0.72 117

K 3Co(C Z0 4h 781.1 2.3 1.45 117
Co(NH3)6C1 3 781.3 2.5 2.06 117
Co(CsHs)z 782.2 3.4 125
COF2 782.6 3.8 1.40 117
COF3 783.2 4.4 2.11 117

Refs.: 1, 39,117,125,219,295; ll,~,~.

360 APPENDIX 3

Ni (2P3/2' 3p) Z = 28
Compound EB (2PaI2) L1EB Ref.

Ni 852.8 0.0 120

K 2 Ni(CNh 854.7 1.9 123
Ni2 0 a 855.0 2.2 120
NiO 856.2 3.4 123
Ni(nC sH S)2 857.7 4.9 125
Ni(CO)4 859.2 6.4 125
KNiFa 859.0 6.2 120

Refs.: 39,120,121,122,123,125,244,245, 306;~, g~,~, ZQ, 78.

Cu (2P3/2' 3p) Z = 29
Compound EB (2paI2) L1EB Ref.

Cu 932.8 0 28
CuCI'¢aP 934.1 1.3 150
CuCI 934.6 1.8 150
CU2S 934.6 1.8 150
CU20 934.7 1.9 150
CuBr2 935.8 3.0 150
K 2Cu(C2 0 4)2 935.8 3.0 150
CuO 936.2 3.4 150
CuCh 936.4 3.6 150
CUS04 937.2 4.4 150
Cu(CI04h .6H2O 938.5 5.7 150
CuF2 939.7 6.9 150
Refs.: 39, 150,314;~,~,£,~.

Zn (2p'12. 3P3/2) Z = 30
Compound Ref.

ZnO 88.8 154

ZnS 89.0 154
ZnSe 89.0 154
ZnTe 88.7 154
Refs.: 39, 154;~,~.
APPENDIX 3 361

Ga (2P3/2' 3P3/2) Z = 31
Compound Ea AEa q(P) Ref.

Ga203 105.7 0 1.78 84

Ga2S2 106.2 0.5 0.36 84
Ga(acac)3 106.3 0.6 84
Ga 2S3 106.8 1.1 0.54 84
GaI 3 106.8 1.1 0.54 84
G aBr3 107.0 1.3 0.91 84
GaF3 108.2 2.5 2.29 84

Refs.: 39, 74, 85; ~, ~.

Ge (3P3/2' 3d) Z = 32
Compound Ea (3P3/2) AEa Ref.

Solid
Ge02 127.9 39
K 2GeF6 129.2 39

Gas
Ge(CH 3 )4 120.6 0 78
G eH3CH3 122.6 2.0 78
GeH3Br 123.4 2.8 78
GeH 4 123.7 3.1 78
GeH 3Cl 123.8 3.2 78
GeCl 4 124.2 3.6 78
GeF4 128.9 8.1 78
Refs.: 39. 78, 79, 80, 81, 82, 86;~.

As (3d, 3P3/2) Z = 33
Compound Ea (3d) AEa q(P)(94) Ref.

InAs 41.3 -0.7 -0.1 94

As 42.0 0 0.0 90
As 2 S3 43.7 1.7 0.2 94
As 2 S4 44.3 2.3 90
(C6H ShAsO 44.6 2.6 90
K3As04 45.2 3.2 90
Na4As 20 7 45.6 3.6 90
AS 2 0 3 46.0 4.0 1.4 90
As 2 0 S 46.4 4.4 2.2 90
KAsF 6 47.9 5.9 90
LiAsF6 49.3 6.3 90
Refs.: 28, 39, 79, 90, 94.
362 APPENDIX 3

Se (3P3/2, 3d) Z = 34
Compound EB (3pJ/2) L1EB q(P) Ref.
KSeCN 159.3 -0.6 95
Se 159.9 0 0.0 95
CH3(CH2)14H2Se-CN 163.2 3.3 0.01 96
0
OH2CS~-CH2-o 164.0 4.1 0.53 96

Na2Se03 164.1 4.2 96

Na2Se04 164.6 4.7 95
CH 3C6 H4SeOOH 164.9 5.0 0.73 96
BrC6 H 4Se020H 165.9 6.0 1.31 96

Refs.: 39, 95, 96,154.

Br (3P3/2, 3d) Z = 35
Compound E(3d) L1E Oxidation state Ref.

KBr 70.0 0 -1 94
InBr3 71.5 1.5 -1 85
KBr03 75.9 5.9 +5 94
KBr04 77.6 7.6 +7 94
Refs.: 39, 42, 85, 94, 134, 135.

Rb (3P3/2, 3d5/2 ) Z = 37
Compound EB (3d5/2) q(P) Ref.
RbF 110.8 0.92 85
RbCI 110.8 0.70 85
RbBr 1l0.8 0.63 85
RbI 1l0.8 0.51 85

Refs.: 39, 85, 113.

Sr (3P3/2, 3d5/2 ) Z = 38
Compound EB (3ds/2) L1EB Ref.
Sr(N03h 135.6 0 39
SrS04 136.4 0.8 39
SrF2 138.2 2.2 39
Refs. : 39, 120.
APPENDIX 3 363

Y (3P3/2' 3d5 / 2) Z = 39
Compound E8 (3ds/2) AE8 Ref.

Y 20 3 158.6 0 39
YiS04h 160.3 1.7 39
Y(I0 3h 161.3 2.7 39
YF 3 163.5 4.9 39

Ref.: 39.

Compound Ref.

185.5 39
188.2 39

Refs.: 39, 129.

Nb (3P3/2' 3d5 / 2) Z = 41
Compound E8 (3dsI2 ) AE8 q(P) Ref.

Nb 202.3 0.0 0.0 85

KNb0 3 206.7 4.4 2.96 85
NbBrs 207.3 5.0 1.51 85
NbC)s 208.2 5.9 1.94 85
K 2NbF 7 209.3 7.0 3.80 85
NbFs 209.6 7.3 3.82 85
Refs.: 39, 46b, 46c, 74, 85, 130.

Mo (3P3/2, 3d5 / 2) Z = 42
Compound E8 (3ds/2 ) AE8 Oxidation state Ref.

Mo 226.1 0 0 87
MO(CO)6 226.6 0.5 0 87
Mo0 2(CsH 7 0 2h 230.8 4.7 +6 87
Mo0 2 230.9 4.8 +4 87
MoCl s 231.0 4.9 +5 87
H 4(SiMo 120 4o) 231.6 5.5 +6 87
(NH 4).(NiMo 60 2.H 6) 231.6 5.5 +6 87
Na2MoO. 232.1 6.0 +6 87
Mo0 3 232.5 6.4 +6 87
Refs.: 39, 87,110,316; 60.
364 APPENDIX 3

Te (3P3/2' 3d5/3 ) Z = 43
Ref.: 13

Ru (3P3/2, 3d5/2 ) Z = 44
,Compound E8 (3ds/2 ) LiE8 Ref.

Ru (metal) 278.8 0 132

Ru(NH 3)6Ch 279.5 0.7 132
RuI 3 279.9 1.1 132
RuBr3 280.4 1.7 132
RuCh 281.4 2.6 132
Ru(acach 281.6 2.8 132
[Ru(NH3)sBr]Br2 281.8 3.0 132
K 2[RuCI 6] 282.4 3.6 132
RU02 282.8 4.0 132
[RuCliNO) (P~3h] 283.6 4.8 132
BaRu04 285.4 6.6 132

Refs.: 39, 131, 132;~.

Rh (3d5/2 ) Z = 45
Compound E8 LiE8 Ref.

Rh 307.1 0 307
Rh20 3 208.4 1.3 307
RhCh 310.5 3.4 39
Refs.: 39, 142, 307; '2:1, 28, 42, 7.1.

Pd (3d5/2 ) Z = 46
Compound E8 LiE8 q(P) Ref.

Pd 335.7 0.0 0.0 134

PdI 2 336.6 0.9 0.09 134
PdBr2 337.3 1.6 0.36 134
Pd(P(C6H shhCI 2 337.9 2.2 0.30 134
K 2[PdCI 4 ] 338.4 2.7 0.42 134
K 2[Pd(N0 2)4] 339.2 3.5 0.60 134
Pd(CNh 339.6 3.9 0.34 134
K 2[PdCI 6] 340.3 4.6 0.72 134

Refs.: 39, 134, 135, 136;~, 40,~, 22,~.

APPENDIX 3 365

Ag (3d5/2 ) Z = 47
Compound E ilE Oxidation state Ref.

Ag 366.8 0.0 0 152

AgBr 368.2 1.4 +1 152
Ag(bipyrh(N0 3h' H 2O 368.5 1.7 +2 152
Ag20 368.6 1.8 +1 152
Ag 2S04 368.6 1.8 +1 152
Na s H 2Ag(I0 6h' 16H2O 371.0 4.2 +3 152

Refs.: 39,151,152; 28.

Cd (3d 512 ) Z = 48
Compound EB ilEB Ref.

Cd 403.7 0 154
CdTe 404.7 1.0 154
CdS 405.0 1.3 154
CdSe 405.1 1.4 154
CdO 406.3 2.6 154

Refs.: 39, 79, 93,120,154; ±§.

In (3d512 ) Z = 49
Compound EB ilEB q(P) Ref.

In 444.8 0 0 85
InCI 445.1 0.3 0.34 85
I n2S3 445.1 0.3 0.44 85
10 2 0 3 445.2 0.4 1.67 85
In(acach 445.6 0.8 85
Inl3 446.3 1.5 0.44 85
InF3 446.7 1.9 2.20 85
InBr3 446.8 2.0 0.78 85
InC13 447.1 2.3 1.03 85
Refs.: 39, 74, 85; ~, ~.

Sn (3d512 , 4d) Z = 50
Compound EB ilEB q(P) Ref.

Sn 486.4 0 0.0 84
(Et 4 N)2SnI 6 487.2 0.8 0.16 84
(Et 4 NhSnI 4 CI 2 487.4 1.0 0.15 84
(Et 4 NhSnCI 4 F 2 487.8 1.4 0.23 84
K2SnBr6 488.1 1.7 84
K 2SnF6 488.8 2.4 0.34 84
Refs.: 39, 83, 84, 86,147; §], lU.
366 APPENDIX 3

Sb (3d5 / 2 , 4d) Z = 51
Compound EB (3dS/2) L1EB Ref.

Sb 528.5 0 92
AlSb 528.8 0.3 92
Sb 2 S3 529.7 1.2 92
Sb20 3 530.1 1.6 92
SbI3 530.6 2.1 92
Sb20 S 531.0 2.5 92
SbF3 531.9 3.4 92
KSbF6 532.5 4.0 92

Refs.: 39, 92, 93, 120;~, 52.

Te (3d5 / 2 , 4d) Z = 52
Compound EB (3ds/2 ) L1EB Oxidation state Ref.

Na2Te 572.4 -0.5 -2 95

Te 572.9 0 0 95
ZnTe 573.3 0.4 -2 95
K2Te03 574.7 1.8 +4 95
K2Te04 576.4 3.5 +6 95
Te03 576.8 3.9 +6 95
(NH4hTe04 576.7 3.8 +6 95
Refs.: 39, 95, 97, 154.

I (3d5 / 2 , 4d) Z = 53
Compound EB L1EB Oxidation state Ref.
Til 619.0 -0.3 -1 85
KI 619.3 0.0 -1 85
AlI3 620.6 1.3 -1 85
KI0 3 623.9 4.6 +5 155
KI04 625.4 6.1 +7 155
Refs.: 39, 85, 108, 109, 155.

Xe (3d5 / 2 , 4d5 / 2 ) Z = 54
Compound EB (3ds/2 ) L1EB (gas) Oxidation state Ref.

Xe 676.4 0 0 48
XeF2 679.4 3.0 +2 48
XeF4 681.9 5.5 +4 48
XeOF4 683.4 7.0 +6 48
XeF6 684.3 7.9 +6 48
Refs.: 48, 98.
APPENDIX 3 367

Cs (3d512 , 4d512 ) Z = 55
Compound EB (4ds/2 ) .dEB q(P) Ref.

CsF 75.6 0.0 0.93 85

CsCl 76.1 0.5 0.73 85
CsBr 75.7 0.1 0.67 85
CsI 76.2 0.6 0.56 85

Refs.: 39, 85, 113, 120; lQ, 22.

Ba (3d512 , 4d512 ) Z = 56
Compound EB (4ds/2 ) .dEB Ref.

Ba(N0 3h 92.1 0 39
BaS04 93.8 1.7 39
BaF2 94.1 2.0 39

Ref.: 39.

La (3d512 , 4d5/2 ) Z = 57
Compound EB (3d5/2) .dEB Ref.

La203 835.9 0.0 159

LaOCI 837.4 1.5 159
LaAs04 838.1 2.2 159
La2(C03h 838.2 2.3 159
La2(S04h 838.4 2.5 159
LaF 3 842.0 6.1 159
Refs.: 39,159,160; n.
Ce (3d 512 , 4d) Z = 58
Compound EB (3ds/2 ) .dEB Oxidation state Ref.

Ce,(C0 3 h 885,0 0 +3 39
CeF3 888.5 3.5 +3 39
Ce(Cr04h 900.4 15.4 +4 39
CeF4 ·H 2O 902.9 17.9 +4 39
Refs.: 39, 160;~.

Pr (3d512 , 4d) Z = 59
Compound EB (3ds/2 ) .dE Ref.

Pr2C 2 0 4h 933.8 0 39
Pr2(S04h 935.2 2.4 39
PrF3 938.7 4.9 39
Refs.: 39, 160.
368 APPENDIX 3

Nd (3d5/2 , 4d) Z = 60
Compound EB (4d) Ref.

Nd 2 0 3 130.3 0.0 39
Nd2(S04h 130.3 0.0 39
NdF3 130.8 0.5 39

Ref.: 39.

Sm (3d5/2 , 4d) Z = 62
Compound Ref.

Sm2 03 1085.3 0.0 39

Sm(103h 1086.4 1.1 39
SmF3 1086.6 1.3 39

Refs.: 39; 73.

Eu (3d5/2 , 4d5/2 ) Z = 63
Compound EB (3d s/2) JEB Oxidation state Ref.

Eu 1126.7" 0.0 0 155

EuAI 2 1126.7" 0.0 +2 155
EU203 1136.3" 9.6 +3 155
EuF3 1138.0 12.3 +3 39
" Energies normalized to 1136.3 eV as taken from Ref. 39.
Refs.: 39,155, 160;TI.

Compound EB (4ds/2 ) JEB Ref.

Gd 20 3 144.3 0 39
Gd2(S04)3 145.9 1.6 39
Gd(103h 146.6 2.3 39
GdF3 147.5 3.2 39
Refs.: 39,160; TI.

Tb (3d512 , 4d512 ) Z = 65
Compound EB (3dsd JEB Oxidation state Ref.

TbCIa 1243.1 0.0 +3 39

Tb(OH)3 1243.9 0.8 +3 39
Tb40 7 1244.1 1.0 +3 39
Tb02 1255.0 11.9 +4 39
Ref.: 39.
APPENDIX 3 369

Dy (3d5/2 , 4d5/2 ) Z = 66
Compound EB (3d5/2 ) LIE Ref.

DyV04 1296.7 0.0 39

Dy203 1298.6 1.9 39

Ref.: 39.

Ho (4d 5/2 ) Z = 67
Compound E8 (4d5/2 ) LlEB Ref.

H0 20 3 164.4 0.0 39
Ho(I0 3h 165.4 1.0 39

Ref.: 39.

Er (4d5/2 ) Z = 68
Compound EB LlEB Ref.

Er203 172 0.0 39

Er(I0 3h 172.1 0.0 39
ErF3 173.8 1.8 39

Ref.: 39.

Tm (4d 5/2 ) Z = 69
Compound EB LIED Ref.

Tm203 179.5 0.0 39

Tm(I0 3h 180.1 0.6 39

Ref.: 39.

Yb (4d 5/2 ) Z = 70
Compound EB Ref.

Yb20 3 184.2 39
Yb 2Ti 20 7 186.4 39
YbzCS04h 187.4 39
Ybz(W04h 188.0 39
Yb(I0 3h 188.9 39
YbF3 189.7 39

Refs.: 39, 160; n, 74.

370 APPENDIX 3

Lu (4d5/2 ) Z = 71
Compound EB .dEB Ref.

LU20J 198.9 0.0 39

LU(IOJh 199.8 0.9 39
LuFJ 203.7 4.8 39

Refs.: 39; 73, 74.

Hf (4d5/2 , 417/2) Z = 72
Compound EB (4d s/2 ) .dE Ref.

Hf(C6 H 5CHOHC02)4 214.5 0.0 39

Hf02 215.8 1.3 39
Hf(lOJ)4 216.9 2.4 39
K2HfF6 217.5 2.9 39

Refs.: 39, 129, 163.

Ta (4d5/2 , 417/2) Z = 73
Compound E (4ds/2) .dE q(P) Ref.

Ta 226.9 0.0 0.00 85

KTaOJ 230.0 3.1 3.16 85
Ta20 5 230.8 3.9 3.16 85
TaS2 231.0 4.1 0.88 85
TaS 231.1 4.2 0.44 85
Ta5SiJ 231.1 4.2 0.03 85
TaSi 2 231.3 4.4 0.08 85
TaBrs 231.4 4.5 1.72 85
TaF s 231.8 4.9 3.95 85
K 2TaF7 235.1 8.2 3.95 85
Refs.: 39, 46b, 46c, 74,163.

W (4d5/2 , 417/2) Z = 74
Compound EB (4/7/2) .dEB q(P) Ref.

W 31.8 0 0 85
WC 32.4 0.6 0.60 85
CS2 WS 4 35.9 4.1 163
WO j 36.5 4.7 3.33 85
WOCl 4 37.1 5.3 2.06 85
Na2W04 37.9 6.1 3.33 163
Refs.: 39, 74, 85, 116, 137, 163; §Q.
APPENDIX 3 371

Re (4d512 , 417/2) Z = 75
Compound E (4/7/2) JE Ref.

N(CH 3 ).[ReS.] 43.2 0.0 163

K 2 ReCl 6 44.2 1.0 163
As(C 6H 5).[ReO.] 45.6 2.4 163
KReO. 47.9 4.7 163
AgReO. 48.4 5.2 163
TIReO. 48.9 5.7 163
CsReO. 49.3 6.1 163

Refs.: 39,110,138,139,141, 163, 179;~,1!,§l, 84.

Os (4d5 / 2 , 417/2) Z = 76
Compound E (4/7/2) JE Oxidation state Ref.

Fe.[Os(CN)6h 50.8 0.0 +2 39

Tl,OsBr6 52.9 2.1 +4 163
K 2 OsCl 6 53.9 3.1 +4 163
CS 2 OsBr6 54.1 3.3 +4 163
Cs 2 OsCi 6 54.8 4.0 +4 163
K 2 Os0 2 (OH). 55.7 4.9 +6 163
K[OS03N ] 58.7 7.9 +8 39
Refs.: 39,163,179.

Compound Ref.

Ir[S2 P(OC 3 H 7 hh 61.9 0.0 163

[Ir(NH 3 )5Cl]CI 2 63.9 2.0 163
Cs 2 IrCl 6 65.7 3.8 163
Refs.: 39, 51, 140, 142, 163,179,191.
372 APPENDIX 3

Pt (4d5/2 , 4'7/2) Z = 78
Compound EB (4/712) AEB Ref.

Pt
{n.o
71.1
0.0
0.0
135
136
70.7 0.0 146
(PhhP)Pt(Meh 72.2 1.1 136
K 2PtBr4 73.7 1.7 135
KPt(CN)4 74.0 2.0 135
PtCI 2 74.3 2.3 135
K 2PtCI4 74.4 2.4 135
PtO 73.3 2.6 146
K 2Pt(N03)4 74.8 2.8 135
Pt02 74.1 3.4 146
K 2PtBr6 75.8 3.8 135
K 2Pt(CN)6 76.2 4.2 135
K 2Pt(CN)4CI 2 76.8 4.8 135
K 2PtCI 6 76.8 4.8 135

Refs.: 1,29,39, 108, 135, 136, 142, 144, 145, 146, 148,306; 2, 42, 2!!, 70,!1.

Au (4'7/2) Z = 79
Compound EB IlEB Ref.

Au 83.2 0.0 53
AuAI 2 84.5 1.3 53
AuSCH2C02H 85.8 2.6 163
KAu(CNh 86.2 3.0 163
KAuCI 4 88.9 5.7 163
AU2C16 89.6 6.4 39
Refs.: 39, 143, 163;~,~.

Hg (4'7/2) Z = 80
Compound EB IlEB Ref.

Hg 98.5 0.0 154

HgS 100.6 2.1 154
K 2Hg(SCN)4 101.8 3.3 163
K2HgI4 102.8 4.3 163
HgO 103.6 5.1 163
Refs.: 39,154,163; 46.
APPENDIX 3 373

TI (4f7l2 ) Z = 81
Compound E8 LIE Ref.

Tl 20 3 118.0 0.0 163

TbOsBr6 119.4 1.4 163
Tl2WS 4 119.9 1.9 163
TIl 120.1 2.1 163
TIBr 120.5 2.5 163
Tl 2C0 3 120.9 2.9 163
TbW04 121.4 3.4 163
Tl 2S0 4 121.8 3.8 163
TII0 3 122.0 4.0 163
TIF 122.2 4.2 163

Refs.: 39, 74, 75, 85, 120, 163; 71..

Pb (4f7l2 ) Z = 82
Compound E8 LIE Ref.

Pb0 2 137.4 0.0 163

Pb[S2P(OC2H shh 138.3 0.9 163
PbCr04 138.8 1.4 163
PbO 139.2 1.8 163
PbC0 3 140.0 2.6 163
PbF 2 140.9 3.5 163
PbS04 14l.l 3.7 163
PbI 2 141.8 4.4 163
Pb(N0 3)2 142.2 4.8 163
Refs.: 39, 86, 87,120,613,309; §..

Bi (4f7l2 ) Z = 83
Compound E8 LlEB Ref.

Bi 157.1 0.0 92
Bi 2S3 159.1 2.0 92
NaBi0 3 159.3 2.1 92
Bil3 159.5 2.4 92
Bi 20 3 159.5 2.4 92
Bi 2Ti 20 7 159.9 2.8 92
BiOCI 160.1 3.0 92
BiF3 161.0 3.9 92
Bi(S04h . H 2O 161.4 4.3 92

Refs.: 39, 91, 92, 93, 120, 163; 1§.

374 APPENDIX 3

Th (4f7/2) Z = 90
Compound EB £lEB Ref.

Th(C6 H sCHOHC02)4 336.5 0.0 163

Th2Eu20 7 336.8 0.3 163
Th02 337.7 1.2 163
Th(C20 4h 339.1 2.6 39
ThF4 340.4 3.9 163

Refs.: 39,163; §2.

U (4f7/2, 5d5/2 ) Z = 92
Compound EB (4/7/2) flEB q(P) Ref.

US 379.4 -0.8 0.30 85

U 380.2 0.0 0.0 161
U02 380.8 0.6 2.22 85
[P(C6 H s)3h UCI 6 381.0 0.8 163
U3 0 S 381.5 1.3 2.94 85
U0 3 382.3 2.1 3.33 85
UOiC 9 H 6 NO)2 383.2 3.0 164
(NH4hU20 7 384.1 3.9 163
K 2UF6 384.5 4.3 163
RbUOiN03 h 384.7 4.5 163
UOiI0 3 h 385.8 5.6 39
Refs.: 39, 85, 161, 162, 163, 164; §2.

Pu (4f7/2) Z = 94
Ref.: 19.

Am (4f7/2) Z = 95
Compound EB Ref.
Am(OHh 449.3 2
Ref.: 2.
Appendix 4

Acronyms and Definitions of

Special Interest in Electron
Spectroscopy

AES Auger electron spectroscopy

APS Appearance potential spectroscopy
Autoionization Nonradiative transition akin to Auger process but
arising from excitation of outer atomic orbitals
rather than from vacancy in core shell (Chapter 6,
Section 3.4)
Characteristic Inelastic losses suffered by electrons passing through
energy 'losses solid or gas at high pressure; such losses are
characteristic of the material they pass through;
in photoelectron spectra they are found as satel-
lite structure on the low-energy side of the main
peak
CNDO Complete neglect of differential overlap, a semi-
empirical method for calculating molecular
orbitals; other modifications are INDO,
MINDO, SPINDO (Chapter 6, Section 5.1.2.2)
Configuration Mixing of excited configurations of an atom or
interaction molecule with ground state wave function;
an important mechanism for creating excited
states (Chapter 5, Section 5.1.3)
Coster-Kronig An Auger process involving electrons from the
transition same principal shell as the initial vacancy; e.g.,
LII-LmM
375
376 APPENDIX 4

Crystal potential, Potential felt by core electrons in atom i for all

molecular other atoms and ions in molecule or solid:
potential V = 2:1 (qIir I1 ) (Chapter 5, Section 2.2)
EIS Electron impact spectroscopy; primarily involves
investigation of excited states of neutral gas mole-
cules (cf. Chapter 1, Section 4.1)
Electron shakeup and Excitation of a bound electron into an excited state
electron shakeoff (shakeup) or continuum (shakeoff) as the result
of a sudden change in central potential (such as
photoejection of a shielding electron) (Chapter 3,
Section 3.4; Chapter V, Section 5.1.2)
ESCA Electron spectroscopy for chemical analysis;
acronym sometimes used to include all fields of
chemistry served by electron spectroscopy;
often restricted to only x-ray photoelectron
spectroscopy
FWHM Full width at half maximum of a spectral peak
(usually Gaussian in shape), usual definition of
resolution
Hartree-Fock Ab initio wave function calculations based on self-
consistent procedure of having each electron move
in potential of nuclear charge plus other electrons
(Chapter 3)
Helmholtz coils A set of parallel coils through which electric current
is passed in order to create a magnetic-field-free
volume (cf. Chapter 2, Section 2.1.1)
Hiickel MO A semiempirical molecular orbital calculation
(Chapter 3, Section 5.1.2.1)
lEE Induced electron emission; acronym covers the
general field of electron spectroscopy, including
Auger and photoelectron spectroscopy
Ion neutralization The study of auto ionization by ion impinging on a
spectroscopy solid surface (cf. Chapter 1, Section 4.4)
Jahn-Teller When a molecule possesses a high degree of sym-
splitting metry, ejection of a photoelectron will destroy
that symmetry, leading to a breakdown in de-
generacy and more than one final electronic state
Koopmans' theorem Eigenvalues can be used as binding energies on the
assumption that all other orbitals do not relax or
are frozen upon the removal of an electron from
a given orbital
APPENDIX 4 377

LEEO Low energy electron diffraction; an important

method for characterizing surfaces of crystals;
often used in conjunction with Auger
spectroscopy
Lone-pair orbitals A lone-pair orbital is a pair of molecular orbitals
made up of two electrons that are not strongly in-
volved in molecular bonding but are highly lo-
calized on a given atom
MO Molecular orbital (Chapter 3, Section 5)
Mossbauer isomer Chemical shifts in the Mossbauer energy due to
shift changes in the electron density at the nucleus
(Chapter 5, Section 4.4.1)
Multiplet or exchange Splitting of photoelectron peaks due to coupling of
splitting unpaired spins created by photoelectron ejection
with incompletely filled valence orbital (Chapter
5, Section 5.1.1)
NMR Nuclear magnetic resonance (Chapter V, Section
4.4.1 )
Penning ionization An excited atom is used to deliver a known quantity
of excitation to a molecule, giving rise to ioniza-
tion (cf. Chapter I, Section 4.3)
Perfluoro effect Changes in the photoelectron spectrum of hydro-
carbons as the result of substituting all the hydro-
gens by fluorine (Chapter IV, Section 3.1.4)
PES Photoelectron spectroscopy; this term can be used
for all ranges of photon energy, but in general
applies primarily to low-energy photons (uv and
vacuum uv)
PESIS Photoelectron spectroscopy of the inner shells;
this field involves the study of the binding energies
of core electrons in atoms and molecules by x-ray
photoelectron spectroscopy, which may be per-
turbed by the chemical environment
PESOS Photoelectron spectroscopy of the outer shells;
this field of photoelectron spectroscopy is pri-
marily involved in directly determining the bind-
ing energies of electrons in the valence shell; it
deals with both solids and gases, and use is made
of both uv and x-ray sources
Photoemission Usually restricted to photoelectron measurements
spectroscopy on solids using uv or x-ray source for the purpose
378 APPENDIX 4

of studying the structure of valence and conduc-

tion bands (cf. Chapter 1, Section 4.2)
Plasmon loss One of the principal sources of inelastic scattering
in solids by electrons in the range 0.1-10 ke V
Relaxation energy The difference in energy between the eigenvalue and
adiabatic binding energy (cf. Chapter 3, Section 2)
Rydberg series A series of excited atomic or molecular levels that
are hydro genic in nature; they converge to an
ionization limit
SIMS Secondary ion mass spectrometry
Spin-orbit splitting Splitting in photoelectron spectra due to coupling of
the spin and orbital angular momentum; splitting
becomes most pronounced when orbitals of
heavier elements are involved (Chapter 3, Section
3.1; Chapter 4, Section 2.2.1)
Synchrotron Continuous radiation source created by the accelera-
radiation tion of high-energy electrons in a vacuum such as
in a synchrotron; a most valuable source for
photoelectron spectroscopy (cf. Chapter 2,
Section 1.1.3)
UPS Ultraviolet photoelectron spectroscopy; this term
has commonly been restricted to pertain to photo-
electron studies made with the He I (21.2 eV) and
He II (40.8) resonance lines, although it may in-
clude all uv and vacuum-uv sources
Xcz scattering Method used for ab initio molecular orbital calcula-
tion, usually using muffin-tin potential (Chapter
3, Section 5.1.1)
XPS X-ray photoelectron spectroscopy; usually involves
studies with Al and Mg Koc x rays
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CHAPTER 3
1. H. Hall, Rev. Mod. Phys. 8, 358 (1936).
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CHAPTER 4
1. F. A. Grimm, J. Electron Spectros. 2, 475 (1973).
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6. M. Jungen, Theoret. Chim. Acta 27,33 (1972).
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17. S. Evans, J. C. Green, P. J. Joachim, A. F. Orchard, D. W. Turner, and J. P. Maier, J.
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116. K. Christmann and G. Ertl, Surf Sci. 33, 254 (1972); J. M. Martinez and J. B. Hudson,
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157. B. W. Griffiths, K. Henrich, B. D. Powell, and D. P. Woodruff, Messtechnik 82, 135

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APPENDIX 3

1. G. C. Allan and P. M. Tucker, J. Chem. Soc., Dalton Trans. 1973,470.

2. G. Axelson, K. Hamrin, A. Fahlman, C. Nordling, and B. J. Lindberg, Spectrochim.
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3. M. Barber and D. T. Clark, J. Chem. Soc. D: Chem. Comm. 1970,23.
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J. Chem. Soc. Perkin Trans. 2,1517 (1972).
6. W. Bremser and F. Linnemann, Chemiker-Zeitung 96,36 (1972).
7. J. H. Burness, J. G. Dillard, and L. T. Taylor, [norg. Nucl. Chem. Lett. 9, 825 (1973).
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9. D. Cahen and J. E. Lester, Chem. Phys. Lett. 18, 108 (1973).
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11. D. T. Clark, D. Briggs, and D. B. Adams,J. Chem. Soc., Dalton Trans. 1973, 169.
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3295 (1970).
13. A. Fahlman, O. Hornfeldt, and C. Nordling, Ark. Fys. 23, 75 (1963).
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Nature 210, 4 (1966).
16. A. Fahlman, K. Hamrin, R. Nordberg, C. Nordling, K. Siegbahn, and L. W. Holm,
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17. P. Finn, R. K. Pearson, J. M. Hollander, and W. L. Jolly, Inorg. Chem. 10, 378 (1971).
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18. P. Finn and W. L. Jolly, Inorg. Chern. 11, 893 (1972).

19. P. Finn and W. L. Jolly, Inorg. Chern. 11, 1434 (1972).
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Index

Acetylene, 150 Aniline, 118

Alkali metal halides, 208 Antimony compounds, 203, 366
Alkali metals Appearance potential spectroscopy, 334-335
absorption on surfaces, 326 Argon
chemical shift, 207-209 autoionization, 310
Alkaline earths, 207-209 satellite structure, 253, 254
Alkanes, 146-147 Arsenic compounds, 203, 361
Alkenes, 147, 149 Atomic binding energies, 337-348
Alkyl halides, 104 Atomic radii
Allene, 114 comparison with chemical shifts, 194, 196,
Alloys, 277, 328 198, 199
Aluminum table of l/r, 188-193
mean free path of electrons, 260 Atomic structure, 165-167
plasmon losses, 257 Atomic wave functions, 87-90
Aluminum compounds, 201, 331,355 Autoionization, 4,108-110,309-311
Americium, 213, 374 Auger effect
Ammonia, 157, 158 comparison with photoionization, 286-294
Analytical chemistry history, 279
AES, 311-313, 320-321 theory, 280-286
PESIS, 267-272 Auger electron energies, 280-282
PESOS, 163-164 Auger electron intensities, 281-283, 314-317
Analyzers Auger electron spectroscopy, 4, 8, 279-335
Bessel box, 5 3 Autoionization, 4, 108-110, 309-311
cylindrical mirror, 51-52
dispersion, 48-53
electrostatic, 50-53
retarding grid, 45-48 Back bonding, 218-219
spherical sector, 50 Barium compounds, 367
Angular dependence of Auger electrons, 296, Basis set extension, 94-95
315 Bent triatomic molecules, 144-146
Angular distribution of photoelectrons Benzene
chamber, 40-41 angUlar distribution, 103, 129, 151
measurements on Auger spectrum, 306-307
crystals, 266-267 PESOS, 103, 112,150, 151, 162
gases, 67,103,128-130,134,139,141, substituted compounds, 151-152
144, 155 surface-adsorbed, 162
surfaces, 265-266 Beryllium compounds
theory, 66-68 AES, 330
vibrational structure, 11 0, 144 PESIS, 207-208, 350
411
412 INDEX

Binding energies Chemical shifts (cont'd)

gases, 100-102 experimental data, 186-213
insulators, 215 inorganic compounds, 217-220
solids, 72 organic compounds, 220-225
surface atoms, 216 periodic table, 187
theory, 68, 70-75, 92,169,170 plots for individual elements
Biochemistry carbon, 178,180, 182,184, 185,194,
use of PESIS in, 272-273 196,207
Biphenyls, 118, 119 group IVA compounds, 204
Bismuth compounds, 203, 373 halogens, 206
Born-Oppenheimer approximation, 85, 129, nitrogen, 171, 184
136 palladium, 219
Boron compounds, 158,201,202,229,350 platinum, 219
BsH9 ,201-202 ruthenium, 228
BF 3 , 121, 122 sulfur, 199, 200, 224
Bromine compounds, 205, 206, 362 slope for, 188-193
Bromobenzene,151 special topics, 213-217
Butadiene, 147, 149 theoretical models, 167-186
Chlorine compounds, 205, 206, 357
Cacodyllic acid, 203, 272 Chloromethanes, 129
Cadmium compounds, 212, 365 Chromium compounds, 210, 234, 235,358
Calcula ted charge, I 74-182 CNDO calculations, 94,180-182,207
Calibration, 38 Coal,275
Carbenium ion, 225, 227 Cobalt compounds, 210, 251,359
Carbides, 196 Complex anions, 163
Carbon compounds Configuration interaction, 79, 84, 88, 108,
chemical shift, 178, 180, 182, 184, 185, 232,237,238,253-256
193-196,207,227,351 Coordination complexes, 218-220
vertical ionization potentials, 116 Copper compounds, 212, 250-252,320,360
Carbon dioxide, 130, 143-145 Coster-Kronig transitions, 39, 76, 283
Carbon disulfide, 130, 143-145 super transitions, 256
Carbon monoxide, 130, 138-140, 249, 304- Cross section
306,326 electron impact, 288, 307
Carbon suboxide, 92,158,247,307 photoelectron, 68, 69
Carbon sulfide radical, 159 Crystal potential, 173,208,264-265
Carbon tetrabromide, 154 change with temperature, 173
Carbon tetrafluoride, 122 Cyano compounds, 150
Carbonyl sulfide, 130, 143-145 Cyclooctateraene, 153
Catalysis, 275
Cerium compounds, 367 Data analysis,S 7
Cesium, 326-327 Deceleration, 41-42
compounds of, 367 Deconvolution, 216-217
Characteristic energy losses, 34, 111,256- Depth profile, 323
258, 331 Detector system,S 3-56
Charge spectroscopy, 285 Deuterium, 137
Charging, 38, 39, 215, 317 Deuterium oxide, 145
Chemical equilibrium as studied by PESOS, Dichloromethane, 132, 133
159 Differential pumping, 33
Chemical shifts in Auger spectroscopy, 290- Dimethyl phosphines, 119
292, 330-331 Dirac equation for atomic wave functions, 89
Chemical shifts in photoelectron spectros- Direct collision, 80
copy, 167-230 Dispersion compensation, 26
comparison with other physical methods, Doppler broadening, 70
225-230 Double Auger process, 283, 298-299
correlation with thermochemical data, 183, Doubly charged ions, 303
185, 186 Dysprosium compounds, 369
INDEX 413

Electron correlation, 84, 85, 88, 107, 140, Group chemical shifts, 178-180, 224
243,246 Group electronegativities, 175, 178, 179
Electron gun, 18, 19 Group IVA compounds, 146,204
Electron impact, 4, 111, 288-289 Group VB compounds, 156
Electron impact desorption, 333 Guanosine, 174
Electron impact spectroscopy, 9-11
Electron microprobe, 325, 332 Hadamard transform, 56
Electron propagator, 93 Hafnium compounds, 370
Electron shakeoff, 79-84,107-108,241-245, Halogens
298 photoelectron spectra, 142, 143
Electron shakeup, 79-84,107-108,241-254, substitution of, 206, 207, 222, 223
258,298 Halogen acids, 141, 142
ESCA Halogen compounds, 153-155, 158, 205-209
history, 1-3 Halogenated methane, 195, 306
name, 8 Hartree- Fock calculation, 87-88, 90
Electron spectrometer (see also Analyzers) Helium
commercial, 58-63 electron shakeoff, 243
diagram, 16, 25 electron shakeup, 244, 246
Electronegativity Helium light source, 29-32
correlation with chemical shift, 115, 116, Helmholtz coils, 43, 44
174-180,199 Heterocyclic compounds
group, 178-180 electron shakeup, 252
table of, 175 photoelectron spectra, 116, 152, 153, 156
Energy loss spectroscopy, 333 Hexachlorometallate compounds, 219, 220
Environmental studies, 273-275 Hexanitrosobenzene, 201
Equivalent core approximation, 170-171, High-energy electron diffraction, 332
183 High-temperature vapors, 159
Erbium compounds, 369 Holmium compounds, 369
Ethane, 306-307 Hot band, 102
Ethylene, 117, 118, 122, 163 Hydrogen, 127, 128, 136-139
Ethyltrifluoroacetate, 221 Hydrogen bromide, 142
Europium compounds, 213, 368 Hydrogen cyanide, 144
Europium sulfide, 161 Hydrogen fluoride, 122,307
Extraatomic relaxation energy, 172, 292 Hydrogen sulfide, 108, 145

Ferrous fluoride, 234 lEE, 8

Fluorescence yield, 279 Indium compounds, 201, 365
Fluorine compounds Inductive effect, 116
Auger spectra, 318-319 Inorganic compounds, 217-220
chemical shift, 205, 218, 354 Inosine, 223
Fluorobenzene, 222 Intensity of photoelectrons
Fluoropolymers, 277 function of crystal plane, 267
Fly ash, 273 function of subshell, 269, 270
Formaldehyde, 250 function of takeoff angle, 265
Franck-Condon factor, 85-87, 120, 136, Iodine, 104
137 compounds of, 205, 206, 366
Furan,152 Ion etching, 331
Ion impact, 289, 308-309
Gadolinium compounds, 368 Ion neutralization spectroscopy, 4, 12
Gallium compounds, 201, 361 Ion scattering spectroscopy, 335
Gas discharge lamp, 31 Ionization potential
Geology, 273 adiabatic, 101
Germanium, 105, 106 use in identifying orbitals, 111-120
compounds of, 203, 204, 361 vertical, 102
Gold, 212, 214, 266, 267 Ionization spectroscopy, 334-335
compounds of, 228, 372 Iridium compounds, 211, 228, 371
414 INDEX

Iron compounds, 210, 228, 232-238, 272, Metals, pure

359 Auger spectra, 318, 320
photoelectron spectrum of valence band,
Jahn-Teller splitting 160
in carbon tetrabromide, 154 Methane
description, 79,105,107 Auger spectrum, 306, 307
in methane, 106, 146, 148 Jahn-Tellereffect, 105, 107
use in identifying orbitals, 114 photoelectron spectrum, 106, 146, 148
Methyl bromides
photoelectron spectrum, 115
K-LL Auger lines, 282, 297 spin-orbit splitting, 114
Koopmans' theorem, 73-75, 91 (see also Methyl halides
Relaxation energy) angular parameter, 155
importance in atoms, 74, 75 NMR compared with PESIS, 228
importance in molecules, 139, 140 spin-orbit splitting, 114
relation to sudden approx'imation, 84-85 Minerals
Krypton chemical shifts for aluminum in, 202
angular distribution studies, 67, 134, 266 Molecular orbitals
Auger rates in, 284 ab initio calculation, 91-93
charge spectrum, 286 CNDO calculation, 94
photoelectron cross section, 69 Huckel calculation, 93-94
satellite structure, 255 nomenclature, 96-97
semiempirical calculation, 93-94
Lanthanum compounds Molecular potential, 173
core binding energies, 367 Molybdenum
electron shakeup, 252 compounds of, 207, 211, 363
Lead compounds, 203, 204, 373 deposition and sputter removal, 327
LEED (low-energy electron diffraction), 321- oxides of, 211, 271
322,332 Monochromator, 25, 26
Line broadening, 38, 39 use with synchrotron radiation, 28
Line widths, 216-217 Methyl fluoride, 114
Lithium compounds, 350 Monopole excitation, 79, 107 (see also Elec-
Lithium fluoride, 173 tron shakeup)
Linear triatomic molecules, 143-144 Miissbauer effect, 13
Lone-pair orbitals, 113,116 comparison with multiplet splitting, 235
splitting due to steric effects; 119 comparison with shifts in core binding
Lunar analysis energies, 211, 227-228
by Auger spectroscopy, 320, 327 Mulliken density, 126, 181
by PESIS, 273 Multiplet splitting, 77-79,105,231-241,258
Lutecium compounds, 370 calculation for Mn2+ and Fe*, 233
comparison with electron shakeup, 239,
Magic angle, 67 258
Magnesium compounds, 208, 354 gaseous molecules, 105,231,232
Magnetic fields, cancellation of, 43-44 rare earth compounds, 240
Manganese compounds transition metal compounds, 232-239
chemical shifts, 210, 359 schematic, 232
electron shakeup, 239 theory, 77-79
multiplet splitting, 232-234, 236, 238-239
Manganese fluoride, 232, 234, 238-239 Narcotics, 273
Manganese halides, 236, 239 Natural width of lines, 76
Mass spectroscopy, 13, 132 Neodymium compounds, 368
Mean free path for electrons, 261-264 Neon
comparison with x rays, 260, 293-294 Auger spectrum, 295, 296, 298
table of, 259 binding energy, 214
Mercury, 135 electron shakeoff, 242-244
compounds of, 159,212,372 electron shakeup, 242-247
Mesoionic compounds, 225 photoelectron cross section, 123, 125
INDEX 415

Nickel compounds Paladium compounds, 211,218,219,364

chemical shifts, 210, 360 Particulate analysis, 273-275
electron shakeup, 250 AES compared with PESIS, 320-321
Nickel dithiolate complexes, 210 Penning ionization spectroscopy, 4, 11, 12
Niobium compounds, 210, 363 Perfluoro effect, 117-118
Nitric oxide Perfluoro ethylene, 118
electron shakeup, 247, 249 Phonon excitation, 39, 87,217
multiplet splitting, 105 Phosphorus compounds
Penning ionization, 11 PESIS, 196-198, 356
photoelectron spectrum, 141 PESOS, 156-158
Nitrobenzene, 229, 230 Photoelectron cross sections
Nitrogen atomic, 69,123-124,269-271
angular distribution of photoelectrons, molecular, 126
128,130,140 theory, 66-68, 127
Auger spectroscopy, 299-303, 308 use in identifying molecular orbitals, 123-
electron shakeup, 247, 249 127
photoelectron spectrum, 138-140 Photoelectron spectroscopy of the inner
theoretical evaluation of ionization poten- shells (PESIS), 165-278
tials, 140 compared with Auger spectroscopy, 286-
vibrational structure, 139, 140 294, 333-334
Nitrogen compounds name, 8
chemical shifts, 184, 196-198, 223, 352 Photoelectron spectroscopy of the outer
photoelectron spectra, 155-157 shells (PESOS), 99-164
relaxation energy, 171 introduction, 99-100
Nitrous oxide name, 8
configuration interaction, 108 solids, 159-163
electron shakeup, 248 Photoemission, 11, 160-163
photoelectron spectrum, 143 Pi orbitals
resonance absorption, 111 angular distribution, 147-148
NMR perfluoro effect, 117
compared with PESIS, 13, 197, 201, 228, Plasmon gain, 317
229 Plasmon losses, 256-257
Nomenclature Platinum compounds, 211-212, 218-219,
atomic, 95 372
molecular, 96, 97 Polarographic potentials
Norbornyl cation, 225, 227 compared with binding energy shifts, 229-
230
Optical spectroscopy, 12, 13, 131, 132 Polyatomic halides, 158
Organic halides, 153-154 Polycyclic compounds
Organic molecules photoelectron spectra, 153
PESIS, 220-225 steric effects, 119,120
PESOS, 146-157 Position-sensitive detector, 54-56
Organometallics,157-159 Potassium compounds, 357
Osmium compounds, 371 Praseodymium compounds, 367
Oxadithia-adamantanol, 225-226 Proteins, studied by PESIS, 272
Oxygen, atom, 135, 159 Proton affinity, 186
Oxygen, molecule Pyridine, 152
Auger spectrum, 312
autoionization, 109, 110
Quantitative analysis
multiplet splitting, 105, 231
Auger spectroscopy, 323
photoelectron spectrum, 140, 141
PESIS, 268-272
surface studies, 326, 328
Quaternary phosphonium salts, 228
Oxygen compounds
Auger spectra, 312
PESIS, 199,201,224,353 Radiation effects, 216
PESOS, 155 with Auger spectroscopy, 328, 330
Ozone, 159 study of, 278
416 INDEX

Rare earth compounds Selenium compounds, 204-205, 362

chemical shifts, 212, 213 Silane
satellite structure, 240 J altn-Teller effect, 105
Rare gases photoelectron spectrum, 106
angular distribution of photoelectrons, 134 Silicon
Auger spectra, 294 compounds of
binding energies, 136 PESIS,202,204,355
electron shakeup, 242-247 PESOS, 158
Recoil energy, effect on binding energy, 70 effect of doping on core binding energies,
Relativistic correction for electron spectrom- 215
eter,51 Silicon dioxide, 330
Relativistic effect on atomic binding ener- Silicon tetrafluoride, 122
gies,89 Silver compounds, 212, 365
Relativistic Hartree-Fock wave functions, Sodium
88-90 Auger spectrum, 294, 296
Relaxation energy (see also Extraatomic compounds of, 208, 354
relaxation energy) Sodium thiosulfate Auger and
atoms, 74 photoelectron chemical shifts, 290, 291
Auger process, 292 Source volume, 17
carbon compounds, 195 Spatial resolution in Auger spectroscopy,
electron shake off compared with, 84-85 323-324
germanium compounds, 203 Spectator states in Auger spectroscopy, 298
metals, 171, 172 Spin-orbit splitting, 76-77
nitrogen compounds, 171 atoms, 77,114,345-348
oxygen compounds, 201 molecules, 103-104, 154
theory, 75, 169-171 use in identifying molecular orbitals, 113-
Renner-Teller splitting, 107, 145 115
Resonance absorption Spinels, 218, 235
Auger spectra, 296, 298 Sputter etching, 327
photoelectron spectra, 108-111 Steel, studied by AES, 328-329
Resonance and chemical shifts, 220-221, Steric effect, dependence of photoelectron
223-224 spectrum on, 118-120
Retarding grid spectrometer, 45-48 Strontium compounds, 362
in Auger spectroscopy, 322 Substituent effects
Rhenium compounds, 211, 371 on PESIS, 221-224
Rhodium compounds, 364 on PESOS, 115-116
Rotational structure Sudden approximation, 80, 83-85
hydrogen, 137, 138 Sulfur compounds
importance in PESOS, 101 PESIS, 198-200, 205, 224-226, 356
Rubidium chloride, satellite structure, 255 PESOS, 113, 156, 158
Rubidium compounds, 362 Sulfur hexafluoride, 126
Ruthenium compounds Sulfur oxides
chemical shifts in Auger spectroscopy, 330 dioxide, 145-146
chemical shifts in PESIS, 228, 364 monoxide radical, 159
trioxide, Jahn-Teller distortion, 115
Sum rule, 116-11 7
Samarium compounds, 368 Surface studies
Satellite structure adsorption of gases, 162, 163, 276-277
Auger spectra, 296-304, 317 analysis
photoelectron spectra, 230-259 AES,321-333
Scandium compounds other methods, 333-335
chemical shifts, 357 PESIS, 260-266, 275-277
electron shakeup, 252 PESOS, 162-163
Scanning electron microscopy and AES, 325, depth for various methods, 294
332 segregation, 327-329
Secondary ion mass spectroscopy, 335 spu ttering, 276
INDEX 417

Synchrotron radiation, 26-29 Valence shell potential model, 167-170,174-

installations providing, 29 180
Vanadium compounds, 209-210, 358
Tantalum compounds, 211, 370 chemical shift in AES, 330-331
Target sample, 32-40 Vibrational structure, 85-87, 139, 145
gas, 33-35 angular distribution of photoelectrons,
liquid, 33,40 110,130,140,144
mounting of, 37 Auger spectra showing, 306
solid, 35-39 photoelectron spectra showing, 110, 121,
Tellurium compounds, 204-205, 366 122,137,141, 142,148
Terbium compounds, 368 selection rules for polyatomic molecules,
Tetramethyl lead, 107 143
Thallium compounds, 201-202, 373 use in iden tifying molecular orbitals, 120-
Thiathiophene, 198 122
Thin films, studied by AES, 327
Thiophene, 152 Water
Thorium compounds, 213,374 AES, 307, 312
Through-bond and through-space interaction, PESOS, 144-145
116 Work function, 70-72
Thulium compounds, 369
Tin compounds, 203, 204, 365
Titanium compounds, 209, 358 Xu multiple scattering method, 91-93
electron shakeup, 252 X-ray emission, compared with Auger and
Trace analysis with XPS, 268 photoelectric effects, 286-294
Transient species, 159 X-ray fluorescence
Transition metal compounds correlation with multiplet splitting, 259
PESIS, 209-212 correlation with PESOS, 131-132
PESOS, 156-158 X-ray photoelectron spectroscopy (XPS)
Transition metal fluorides, multiplet split- (see also PESIS)
ting, 235 name, 8
Triphenyl phosphorus compounds, 218-219 valence shells, 125, 126
Tungsten X-ray spectroscopy, 13
mean free path in, 262, 263 X-ray tube, 20-26
compounds of, 211, 370 Xenon
Tungsten oxide, mean free path in, 262, 263 binding energies, 169
vacancy cascade, 285
Ultrahigh vacuum system, 36-37 Xenon fluorides
Ultraviolet photoelectron spectroscopy PESIS, 205, 366
(UPS) (see also PESOS), name, 8 PESOS, 158
Unsaturated aliphatics, 147, 149
Uranium compounds, 213, 374
Ytterbium compounds, 369
comparison of chemical shift and radioac-
tive half-life, 229 Yttrium compounds, 363
Uranium oxide, chemical shift in AES, 331
Zinc compounds, 212, 360
Vacancy cascade, 285, 286 Zirconium compounds, 210, 363
Vacuum-uv sources, 29-32 Zwitterion, 223, 224