Principles of Chemistry - CHEM 101

Lecture 6

Contents to be covered in
Today’s Lecture

I. Is electron a wave or a particle?

II. What is the evidence to support this

hypothesis?

III. Applications of electron waves- SEM/TEM

IV. Introduction to Quantum Mechanics

Is Light a Wave?
 Double slit experiment- Light is a Wave
When one slit is
opened at a time

a
b
 Double slit experiment- Light is a Wave
When one slit is
opened at a time

a
b
 Double slit experiment- Light is a Wave
What happens when both slits are opened at the same time?

Interference patterns
b
Particles as a Wave
 Double slit experiment –Particle as a Wave

Gun that fires

electrons
 Double slit experiment –Particle as a Wave

When one slit is opened at a time

Gun that fires

electrons
 Double slit experiment –Particle as a Wave

When one slit is opened at a time

Expected if wave
Result

Gun that fires

electrons

Conclusion: Electrons are behaving as particles

 Double slit experiment –Particle as a Wave
When two slits are opened at the
same time and electrons are being

If wave
fired one by one through any one
slit at a time.

Interference patterns
Expected

Gun that fires

electrons

Particles are
behaving as waves
Applications of de Broglie waves

Scanning Electron Microscopy

SEM/TEM
Lotus leaf after rain Why does Lotus leaf repel water?

SEM Image SEM Image

 Self cleaning Windows

SEM Image SEM Image

 Where do butterflies get their colors?
By arranging atoms differently!
 Has anyone seen an Atom?

Single layer of graphite is Atomic Layers of Graphite

called Graphene
Detection of Atomic level impurity in
single layer of Graphene
 Going even better!!

Scanning Tunneling Electron Microscope (STEM)

Gerd Binnig and Heinrich Rohrer: IBM Zurich

Individual Xenon Atoms on Cobalt Surface

 Who has seen Electrons?
Seeing is believing- Electron Waves

STM Image of 48 Iron Atoms on Cobalt Surface

 Who has seen Electrons?

Electron waves Water waves

STM Image of 48 Iron Atoms on Cobalt Surface

 Quantum Mechanics
Basic tenet of quantum mechanics is Probability,
i.e. we can not say with certainty but talk only
about its probability

How many outcomes are possible when you toss a coin?

Classical result: Head OR Tail

Mathematically: H or T

Quantum mechanical result: ?

 Quantum Mechanics

Quantum mechanical result: Head AND Tail

Superposition of two: Neither head nor tail

Mathematically: H + T or H - T
 Concept of Superposition
ball
Cut into two

Which half of the box has the ball?

Classical result: OR

Quantum Mechanical result: AND

In both, until you open one of the boxes- Observer is the key!!

Welcome to the weird and wonderful world of

Quantum Mechanics!!
 Schrödinger’s Cat
If you are puzzled, don’t worry. You are not alone. Even the Giants were baffled by this!
Schrodinger presented a thought experiment to illustrate the absurdity of Quantum Mechanics

Imagination is more important than intelligence, Einstein

Energy varies continuously
Quantum Mechanics: Core Concept

Energy is quantized Precisely Can’t precisely

know the know the position
position

Classical Quantum Classical Quantum

Particle Wave
 Wavefunction

In quantum mechanics, an electron is treated as a wave.

A wave can be represented by a mathematical

function.

So, a wavefunction is simply a mathematical

function or formula of the relevant variables.

The wavefunction is usually given the Greek letter ‘psi’, .

 = x2 – x +2
2x
y ( x) = A sin

 2x
Wavefunction = y ( x) = A sin


y
+ 
+A
Amplitude

0
x
-A
−
 Orbitals

Hydrogen wavefunctions are called orbitals

Orbitals are just the plots of wavefunctions

In Quantum Mechanics you can not visualize electrons!!!

 Plot of Wavefunction Wavefunction

 1s
 r 
 1s (r ) = N1s exp − 
 a0 
r

 2s

2s = N {2 –
2,0 r/a0 } e-r/2a 0

r
 Plots of different s & p wavefunctions (orbitals)

 1s

 2p  3p  3p

r r r
 Max Born interpretation

Probability interpretation of the wavefunction

Wavefunction =(x, y, z)
Probability density = [(x, y, z)]2

+
+A
Amplitude

0
-A
−
 Max Born interpretation

Wavefunction =(x, y, z)
Probability density (P) = [(x, y, z)]2

Probability density is probability per unit volume

Probability
Probability density =
V

Probability = [(x, y, z)]2 V

 Orbitals

Hydrogen wavefunctions are called orbitals

Orbitals are just the plots of wavefunctions

Energy, position (radius) and momentum of electrons in different

orbitals can be obtained by solving Schrodinger’s equation


H  = E Schrödinger Equation
 Orbitals
Energy and wavefunction are the solution of SWE

H  = E Schrödinger Equation

H = Hermitian Operator
  h2 d 2  = wavefunction
H =  − 2
+ V( x )  E = energy
 2m dx  m = mass of electron
V = potential energy
 r 
 1s (r ) = N1s exp − 
 a0 

  h2 d 2 
H  ( x) =  − 2
+ V( x )  ( x )

 2m dx 
 Energies of Hydrogen Atomic Orbitals

Z 2 me 4
E n = − RH 2 RH = 2 2
n 8 0 h

RH
En = − 2 For H atom; Z = 1
n

2.18 10−18 J 13.6eV For H atom

En = − 2
=−
n n2
The energy of atomic orbital (OA) in H atom depends
only on principle quantum number (n)
Degeneracy

Orbitals E
0J n= 
R
− 0.087 10−18 J − H2 n= 5
5
RH
4s, 4p, 4d, 4f − 0.13610−18 J − 2 n= 4
4
−18
R
− H2 n= 3
3s, 3p, 3d − 0.24210 J 3 2nd excited state
R
2s, 2p − 0.54510−18 J − H2
2
n= 2
1st excited state

RH
1s − 2.18 10−18 J − n= 1
12
Ground state
 Hydrogen Atomic Orbitals

In QM both energy and orbitals are solution of SWE

and are characterized by a set of numbers,
called quantum numbers (QN).

These numbers have integral or half-integral values

0,1,2,3 OR 1,3,5
2 2 2

H atomic orbitals have three quantum numbers

 Hydrogen Atomic Orbitals

1. Principle quantum number (n)

n = 1,2,3,4,5,… 

2. Orbital angular momentum quantum number (l)

l = n-1 down to 0

3. Magnetic quantum number (ml)

ml = +l to - l in integral steps

ml = +l 0 -l = 2l+1
 Why K shell has only one Orbital?

Value Letter
Hydrogen Atomic Orbitals
of () used

The K shell (n =1) 0 s

1 p
l = n-1 = 0 l =0 2 d
3 f
ml = +l 0 -l = 0 ml = 0 1s

Therefore K shell (n =1) has just one orbital

 Why L shell (n = 2) does not have d Orbitals?

Why does s has just ONE and p has 3 orbitals?

The L shell (n =2) l = 2-1 = 1 l = 1, 0

For l = 0 ml = +l 0 -l = 0 ml = 0 2s

For l = 1 ml = +l 0 -l = 1 ml = 1,0,-1 2p

Therefore L shell (n =2) has 4 orbitals

 Hydrogen Atomic Orbital

The M shell (n =3) l = 2,1, 0

For l = 0 ml = +l 0 -l = 0 ml = 0 3s

For l = 1 ml = +l 0 -l = 3 ml = 1,0-1 3p

For l = 2 ml = +l 0 -l = 5 ml = 2,1,0-1,-2 3d

Therefore, M shell (n =3) has 9 orbitals

Number of orbital in any shell = n2