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08 Quantum Chemistry

This document discusses electromagnetic radiation and quantum mechanics concepts related to atomic structure. It begins by introducing the electromagnetic spectrum and key terms like wavelength and frequency. It then explains how Niels Bohr applied quantum ideas like discrete energy levels to develop his atomic model. The document introduces the four quantum numbers that describe an electron - principal, azimuthal, magnetic, and spin. It discusses how these quantum numbers relate to the possible energy levels, sublevels, and orbitals in an atom. The document also introduces electron configurations as a way to specify where electrons are located based on the periodic table. It concludes by discussing additional rules like Pauli exclusion and Hund's that govern how electrons fill atomic orbitals.

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Nia Lisna
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53 views7 pages

08 Quantum Chemistry

This document discusses electromagnetic radiation and quantum mechanics concepts related to atomic structure. It begins by introducing the electromagnetic spectrum and key terms like wavelength and frequency. It then explains how Niels Bohr applied quantum ideas like discrete energy levels to develop his atomic model. The document introduces the four quantum numbers that describe an electron - principal, azimuthal, magnetic, and spin. It discusses how these quantum numbers relate to the possible energy levels, sublevels, and orbitals in an atom. The document also introduces electron configurations as a way to specify where electrons are located based on the periodic table. It concludes by discussing additional rules like Pauli exclusion and Hund's that govern how electrons fill atomic orbitals.

Uploaded by

Nia Lisna
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
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Electromagnetic radiation

Waves
Parts of the spectrum

stands for
wavelength

stands for
frequency

Measured in meters

Radio, microwave, IR
Visible
UV, X-rays, cosmic rays

Quantum Chemistry

Measured in s-1 or Hz

c 2.998

2 998 10
08 ms 1

c is the speed of
light

Waves

Light
2

Unlike water waves or sound waves, the


energy of a light wave depends on the
frequency of the wave.
Planck proposed that: E nh

E is the energy
n is an integer
h is a constant called Plancks constant and is
34 J s.
equal to 6
6.62610
62610-34
s

The electron can have only particular energy


values in the atom.
The emission spectrum results from transitions
between these energy levels.
R
The energy of a given level is: E n H2
n
RH is 2.18010-18 J
n can only be positive integers

Emission spectra
Results when atoms
absorb and then
release energy
Classical physics
cannot explain this.

Light and atoms

Energy and waves


4

Niels Bohrs explanation

Bohr and the atom


5

Applying what we know:

The emissions spectrum results from the


energy emitted (as light) when an electron
loses energy to drop from one energy level to
another. We can state this mathematically as:

R R
E Ei E f H2 H2

ni n f

But we also know that energy is related to


frequency which is related to wavelength.

E h

1 1
R R
H2 H2 RH 2 2

n n
ni n f
i

1 1 hc
h
E RH 2 2
n n
i
f

RH 1 1

hc n2f ni2

What is the wavelength, in nm, of the


light emitted when an electron drops from
the 5th to the 2nd energy level?

These are ions with one electron

This equation is valid only for Hydrogen.


Hydrogen
nf and ni are integers (exact numbers).
Slight modification needed to account for
Hydrogen-like ions (ions with one electron).

We need a slight modification to take into


account the higher nuclear charge

Li2+, C5+, O7+, etc.

The Helium ion undergoes a transition


from n=5 to n=3, what is the wavelength
of the emitted light?

Z 2RH 1 1

hc n2f ni2

Where Z is the atomic number.

Hydrogen--like ions
Hydrogen
10

RH 1 1

hc n2f ni2

Calculation

Explaining emission spectra

continued

Bohr and the emission spectrum

hc

Calculate
11

12

Quantum Mechanics

Quantum mechanics deals with the


probability of finding a particular value,
such as the position of an electron.
When we solve the equations of QM we
get numbers that are called quantum
numbers

Mathematical representation of the microscopic


world.
Not intuitive
Gives accurate predictions of experimental
outcomes

A Step Beyond Energy Levels

n the principle quantum number tells us


which energy lever we are in. It can range
from 1 to .
l the azimuthal quantum number it can
range from 0 to n-1. It tells us which sub-level
we are in. The sub-levels are labeled with the
letters s, p, d, and f.

One of the predictions

Quantum numbers

13

ml the magnetic quantum number it can


range from l to +l. It tells us which orbital we
are in.
ms the spin quantum number it has either
the value +1/2 or -1/2. More on this one later.

Quantum Numbers

14

n value

Energy level

Available sublevels

s, p

s p ,d
s,
d

s, p, d, f

15

This table makes sense when we look at


the quantum numbers.
If n=1 then l can only be 0. That corresponds
to what we call the s sub-level in the first
energy level.
If n=2 then l can be 0 or 1. That corresponds
to the s and p sub-levels in the second energy
level.

Energy levels and subsub-levels


16

There are 4 quantum numbers that come


out of the mathematics.

Energy levels and subsub-levels


17

18

l value

sublevel

Number
of orbitals

shape

spherical

dumb-bell

4-lobed + 1

8-lobed + 1

Again, it all makes sense with the


quantum numbers.
If its an s sub-level, then l = 0 and ml is also 0
(it goes from l to +l or -0 to +0, which is just
0). Because l has only one value, there is only
one orbital.
If its a p sub-level, then l = 1 and ml is either 1, 0 or +1, which means there are 3 orbitals.

Sub--levels and orbitals


Sub

Sub--levels and orbitals


Sub
19

The easy answer is In the orbitals.


But where is each electron in the atom?

s orbital = 2 electrons (2 electrons in 1 orbital)


p orbitals = 6 electrons (2 in each of 3 sub-levels)
d orbitals = 10 electrons (2 in each of 5 sub-levels)
f orbitals = 14 electrons (2 in each of 7 sub-levels)

What are orbitals?


20

The electron configuration tells us where they


are.
What is an electron configuration?

orbitals are mathematical constructs that help


us to explain the behavior of electrons in
atoms.
According to QM, orbitals can hold at most
two electrons (this is where the spin quantum
number, ms, comes in).

21

We can get a clue to electron


configurations by looking at the periodic
table.
Why is the
periodic table
colored this
way?
It gives us a
clue to where
the electrons
are.

Where are the electrons?

Electron configurations?
22

The periodic table


23

24


s sub-levels

To create the electron configuration we


just read across the periodic table.
H
He
C
Fe

2 columns
p sub-levels
6 columns
d sub-levels

1s1
1s2
1s2 2s2 2p2
1s2 2s2 2p6 3s2 3p6 4s2 3d6

Na

Ru

10 columns
f sub-levels
14 columns

Electron configurations

Electron configurations
25

Relies on noble gases


Look at the EC for P and Ne
P
Ne

1s2 2s2 2p6 3s2 3p3


1s2 2s2 2p6

The difference is in the outer energy level.


Everything else is the same.
We could then write the EC for
phosphorus
p
p
as

Write electron configurations


26

Rh

Ni

Pm

27

Related to ECs
More specific for each electron
Must take into account another electron
property

P [Ne] 3s2 3p3


This means use the EC for Neon plus the 3s2
3p3.

Shorthand method

Use the Shorthand method


28

Orbital Diagrams
29

30

Called spin and is from the spin quantum


number, ms.

Pauli Exclusion rule

a misnomer because the electron is not really


spinning.
ms can have values of +1/2 or -1/2 which are
also called up and down

(the electron could also be down)

Hunds rule

When two or more electrons have to go into


two or more orbitals with the same energy
gy
(i.e., a set of p orbitals), they do so singly with
the same spin until all the orbitals are occupied
then they pair up.

New electron property

New rules
31

We cannot have two up electrons or two


down electrons in an orbital.
Allowed possibilities:

No two electrons in the same orbital can have


the same spin which basically means that no
two electrons in an atom can have the same
set of quantum numbers.

Allowed possibilities (example assume 2


electron and 3 orbitals):

Paulis exclusion rule


32

First find the EC


Then set up the correct number of sublevels for each sublevel in the EC
Place the correct number of electrons into
each sub-levels with the proper spin.

33

Find the OD for Fe


EC

Fe

1s2 2s2 2p6 3s2 3p6 4s2 3d6

Set up orbitals


1s 2s
2p
3s
3p
4s
3d

Fill in electrons


1s 2s
2p
3s
3p
4s

Hunds Rule

Orbital Diagrams
34

3d

Be sure to label the orbitals as shown


here.

Orbital Diagrams
35

36

Mo

Gd

Atomic radius
increases as we move down as group
decreases as we move across a period

Ionization Energy (IE)

A A+ + e decreases as we move down a group


increases as we move across a period

Electron Affinity Energy (EAE)

A + e- A increases as we move down a group


decreases as we move across a period

Write orbital diagrams (use


the shorthand method)

Periodic Properties
37

38

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