Quantum mechanic, Schrodinger

Equation, quantum number and

electronic configurations
Dr. Nurul Asikin Mijan
All matters
Light exhibits
Energyposses wavelength
wave-particle
is quantized duality
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Electron behave What kind of wave

as both particles is in electron ?
and waves
 Electron is a circular standing wave Bohr’s model of the H atom and De Broglie on Wave orbital
✓ Photon absorption promotes the electron to a higher energy level
✓ Electron bound to the nucleus behaves like
De Broglie proposed wave orbital
a standing wave (stationary, do not travel).
✓ Reason for quantization of energy of
electron is now clear

✓ Photon absorption promotes the electron

n=3 n=4 n=5 n=6 n=7 to the higher level
✓ Circular standing wave can only have integer numbers of wavelength
more wavelength = more energy

✓ Louis de Broglie, particles such electrons can possess wave properties.

✓ Nevertheless, no experimental evident to support de Broglie’s hypothesis.
✓ This encourage Schrodinger to provide an explanation to Broglie’s work

Eistein 1879 - 1955

Peter Debye 1884 - 1966

Schrodinger 1887 - 1961 Peter Debye was a Dutch-American physical
chemist and physicist who was awarded the
How can you have a wave 1936 Nobel Prize in Chemistry for “for his
Overlap of p orbital form a pi bond without wave equation? contributions to the study of molecular
structure”, investigating dipole movements, x-
rays and light scattering.
 Schrödinger Wave Equation
• 1926, Edwin Schrödinger, Austrian, proposed a wave equation
to describe the wave nature of a particle.
• Analogous to Newton’s laws of motion for macroscopic
objects.
• Schrödinger's equation yields us the solutions of 90%
probability of presence of electrons in orbitals.

What is  (psi)
Schrödinger Wave Equation • The behavior of electrons, by now known to have wavelike
properties, can be described by a mathematical expression
called wavefunction, () (psi)
8 2 m • Wavefunction () – a wave representing the spatial distribution
  + 2 ( E − V ) = 0
2
of a “particle”.
h • For each  there is a certain energy (E).
• There are some  which may have the same E, degenerate (for
eg. 2px, 2py, 2pz).
•  = wave function (wavelike property)
•  = R(r) x () x ()
• m = mass (particle-like property)
– R(r) = Radial function.
• E = Total energy
– () and () = Angular functions.
• V = Potential energy
• Probability of finding the electron in a certain region in
• h = Planck’s constant certain spot = 2

But the information it contain is probabilistic

Solving the Schrödinger Wave Equation Quantum Mechanics
• Gives only a certain set of  that may • Schrödinger’s equation launched a new era
satisfy the equation. in Chemistry, known as quantum mechanics
• For each  there is a certain energy (E). (wave mechanics).
• There are some  which may have the same • Developments of quantum theory, 1913-
E, degenerate (for eg. 2px, 2py, 2pz). 1926, is referred to as “old quantum
•  = R(r) x () x () theory”.
– R(r) = Radial function. • The probability functions discussed
– () and () = Angular functions. represented as orbitals in quantum
mechanics.

The Quantum Mechanical Picture of the Atom

Quantum Mechanics
Basic Postulates of Quantum Theory
1. Atoms and molecules can exist only in certain energy states. In each
energy state, the atom or molecule has a definite energy. When an
atom or molecule changes its energy state, it must emit or absorb just
enough energy to bring it to the new energy state (the quantum
condition).
2. Atoms or molecules emit or absorb radiation (light) as they change
their energies. The frequency of the light emitted or absorbed is
https://www.youtube.com/watch?v=QeUMFo8sODk related to the energy change by a simple equation.
https://www.youtube.com/watch?v=OFwskHrtYQ4
hc
https://www.youtube.com/watch?v=kUm4q0UIpio
E = h =
https://www.youtube.com/watch?v=O6g-7rUgrdg
 16
 The Quantum Mechanical
Picture of the Atom What are Quantum Numbers
3. The allowed energy states of atoms and molecules can be
✓Quantum numbers are the set of numbers
described by sets of numbers called quantum numbers.
✓ Define the position, energy and orientation of an electron
• Quantum numbers are the solutions of the Schrodinger, in an atom through the set of numbers.
Heisenberg & Dirac equations.
• Four quantum numbers are necessary to describe energy
states of electrons in atoms.

17

19
Quantum Numbers 20
Quantum Numbers
✓ in Schrödinger’s Wave Equation, there
are 3 integers, called quantum ✓ the quantum number that designates the
numbers, that quantize the energy subshell is often given a letter
✓ the principal quantum number, n,  s, p, d, f
specifies the main energy level for the  each kind of sublevel has orbitals with a
orbital particular shape
✓ each principal energy shell has one or  the shape represents the probability map Figure: The probability map, or
orbital, that describes the
more subshells  90% probability of finding electron in that hydrogen electron in its lowest
✓ The number of subshells = the region possible energy state

principal quantum number

 21
Figure 10.16: The hydrogen 1s orbital

Copyright © Houghton Mifflin Company. All rights reserved. 7 | 22

Orbitals Types of quantum numbers

✓ Solutions to the Schrodinger’s wave
equation give regions in space of
high probability for finding the 1st Quantum number
electron - these are called orbitals
– usually use 90% probability to ✓There are four types of quantum numbers:
set the limit I. Principal quantum number, n:
– three-dimensional (3D) ▪ (n) describes the size and energy level
✓ Schrodinger’s equation allows us to ▪ Possible values: whole number integer 1, 2, 3, …
describe the energy, size, and ▪ Positive integer
electron density maps for orbitals. ▪ As “n” increases so does the size and energy of the orbital
The lowest energy solution for an
electron in a hydrogen atom
describes what is known as the 1s
orbital.
 2nd Quantum number

1st Quantum number ii. Azimuthal Quantum Number (l):

❑ Describes the shape of the subshell in which the electron is present. It
Principal quantum number, n for determines the magnitude of the electron’s angular momentum around the atom.
Its values are whole numbers ranging from 0 to n – 1.
potassium (19 electrons) ❑ A value of the azimuthal quantum number can denote either an s, p, d, or f
subshell, the shapes of which vary.
n : Positive integer ; energy level
❑ The various values of l represent the orbitals in which the electrons reside.
These are indicated below.
•l = 0 implies s-orbital
n:4 •l = 1 implies p-orbital (l) Value Letter Designation
•l = 2 implies d-orbital
0 s
•l = 3 implies f-orbital
1 p
Problem 1: Find l for n = 4.
2 d
3 f

3rd Quantum number 3rd Quantum number

III. Magnetic Quantum Number (ml) 28

(ml) is related to the orientation of the orbital in 3-D space Magnetic quantum number (ml)
– Possible values: - l to + l
– Consider the p orbital…it has an l value of 1 and thus the
possible ml values are -1, 0, +1
l ml No. of
• These 3 ml values correspond to the 3 possible orientations of orbitals
the p orbital 0 (s) 0 1
1 (p) -1, 0, 1 3
Problem 2: Find ml for n = 4. 2 (d) -2, -1, 0, 1, 2 5
3 (f) -3, -2, -1, 0, 1, 2, 3 7
 Quantum number 4

IV. Electron Spin Quantum Number (s)

The electron spin quantum number is independent of n, l, and

ml values. The value of this number, denoted by the symbol ms,
indicates the direction in which the electron is spinning.

✓Called the electron spin quantum number (ms)

✓Possible values: +1/2 and -1/2
✓When ms = +1/2, the electron is in “spin-up” state
✓When ms = -1/2, the electron is in “spin-down” state

Shielding effect
Energies of Orbitals
• Energy of an electron in a hydrogen atom is determined solely by
its principal quantum number, n.
• The energy levels of a many-electron system will depend on the
shielding and penetrative effects of other electrons present in the
The shielding effect describes
system. how electrons closer to the
nucleus "shield" the electrons
• Penetration describes the ability of an electron in a given subshell farther away from the positive
to penetrate within other shells and subshells to get close to the charge of the nucleus.

nucleus.

The energy levels of a many-electron system will depend on the shielding and penetrative effects of other electrons
present in the system.
 Orbital Penetration Energies of Orbitals
✓2s orbital penetrates inside the 1s
orbital more than the 2p orbital
does. • The relative penetration of subshells is s > p
✓electron orbitals that have greater > d > f and thus effective nuclear charge
penetration experience stronger experienced by orbitals is in the order, ns > np
attraction to the nucleus and less > nd > nf.
shielding by other electrons.
• Consequence of differences in orbital
✓Within the same shell value (n), the
penetrating power of an electron penetration and electron shielding is that
follows this trend in subshells (ml): subshells within an electron shell are filled in
s>p>d>f order ns before np before nd and before nf.
The energy levels of a many-electron system will depend on the shielding and penetrative effects of other electrons
present in the system.

Energy of orbitals in a single electron atom Energy of orbitals in a multi-electron atom

Energy only depends on principal quantum number n Energy depends on n and l

n=3
n=3 l = 2

n=2 n=3 l = 1
n=3 l = 0

1 n=2 l = 1
En = -RH ( ) n=2 l = 0
n2

n=1
n=1 l = 0
7.7 7.7
 Electron Configuration
Electron Configuration In a multi-electron atoms, the energies of the atomic orbitals are split

• For the first electron, n=1, l = 0, ml = 0, ms = +½, electron

configuration may be written as
1s1
• Electron configuration does not show differences in the spin
of electron.

“Fill up” electrons in lowest energy orbitals (Aufbau principle)

Electron Configuration
Three rules utilized in placing electrons into atomic
orbitals
• The aufbau principle.
??
• Hund’s rule.
• Pauli exclusion principle. Be
Li
B5
C 3
64electrons
electrons
BBe 22s
Li1s1s
1s222s
22p
2s 12 1

H
He12electron
electrons

He 1s12
H 1s
7.9
 The most stable arrangement of electrons
in subshells is the one with the greatest
number of parallel spins (Hund’s rule).

Ne97
C
N
O
F 6
810
electrons
electrons
electrons
Ne
C
N
O
F 1s 222
1s2s 2s222p
22p
5246
3

The ‘+’, and ‘-‘ sign in spin quantum number signifies the clockwise and anticlockwise spin of
the electron. As explained above, electrons of the He atom having the same value of three
quantum numbers (n, l, m), have different values of spin quantum number (s). Thus, the two
electrons have a different set of quantum numbers and therefore signify the validity of this
principle.
7.7

Both the electrons have different values of spin quantum numbers;

+1/2 for an upward spin and -1/2 for a downward spin

As shown in the figure, two sets of quantum numbers (n, l, m, s) are the same for
the 1s3 electronic configuration, while the two electrons present in 1s2 have
different sets of quantum numbers. This is the reason 1s3 configuration doesn’t
exist,] proving that an orbital can only contain a maximum of 2 electrons.
 Order of orbitals (filling) in multi-electron atom

1s < 2s < 2p < 3s < 3p < 4s < 3d < 4p < 5s < 4d < 5p < 6s
7.7

Electron configuration is how the electrons are Electronic Configuration for H

distributed among the various atomic orbitals in an
atom.
Quantum No n l ml ms
number of electrons
in the orbital or subshell e1 (50%)
1s1 e1 (50%)
principal quantum angular momentum
number n quantum number l

Orbital diagram

H
1s1
7.8
 Electronic Configuration for He Electronic Configuration for O
Quantum No n l ml ms Quantum No n l ml ms
e1 e1 1 0 0 +½
e2 e2 1 0 0 -½
e3 2 0 0 +½
e4 2 0 0 -½
e5 2 1 0 +½
e6 2 1 -1 +½
e7 2 1 1 +½
e8 2 1 -1 -½

What is the electron configuration of Mg?

Outermost subshell being filled with electrons
Mg 12 electrons

What are the possible quantum numbers for the

last (outermost) electron in Cl?

Cl 17 electrons
 Paramagnetic Diamagnetic
unpaired electrons all electrons paired

2p 2p