BIRLA INSTITUTE OF TECHNOLOGY AND SCIENCE, PILANI K.K.

BIRLA GOA CAMPUS

INSTRUCTION DIVISION
FIRST SEMESTER 2016-2017

Course Handout (Part II)

Date:01/08/2016
In addition to Part I (General Handout for all courses appended to the time table), this
portion gives further details regarding the course:
Course No.
Course Title
Instructor-in charge
Instructor

: CHEM F213
: Physical Chemistry II
: Dr. Anjan Chattopadhyay
: Dr. Raghu Nath Behera, Dr.Venkatesan S Thimmakondu

1. Scope and Objective: The principles of quantum mechanics will be introduced, and
its applications to problems in electronic structure of atoms, chemical binding and
spectroscopy will be discussed.
2. Text Book:
Quantum Chemistry, Donald A. McQuarrie, University Science Books
(First Indian Edition 2003, Viva Student Edition, Reprinted 2011).
3. Reference Books:
R Quantum Chemistry, Ira N. Levine, Pearson Education Inc. (2000) (First
Indian Reprint, 2003).
4. Course Plan:
No. of
Topics
Lectures
2
Failure of Classical theories and
Origin of Quantum Theory
2

Wave-Particle duality

The wave equation

The Schrdinger equation and

some exactly solvable systems

Particle in a box

The Harmonic Oscillator

Learning Objectives
Blackbody radiation, Plancks
hypothesis, Photoelectric effect, Line
spectra, Bohr model of Hydrogen
atom.
De Broglies postulate, Heisenberg
Uncertainty Principle
Motion of a vibrating string: wave
equation solved by separation of
variables, superposition of normal
modes
Schrdinger equation, operators,
Probabilistic interpretation
Particle in 1D box Energy and wave
functions, momentum of the particle,
uncertainty principle
Particle in 3D box- Energy and wave
functions, degeneracy
Particle in a rectangular well,
Tunneling
Introduction of harmonic oscillators,
equation for a harmonic oscillator

Ref. to text
1.1-1.4,
1.6-1.10 (SS)
1.11-1.14
2.1-2.4

3.1-3.3
3.4-3.6, 3.9-3.11,
R 2.2
6.1-6.2
R 2.4, 2.5
5.1-5.5 (SS)
5.6-5.10

The rigid rotator and angular

momentum

The Hydrogen atom

Postulates and Principles of

Quantum Mechanics, Properties
of Hermitian operators

Perturbation theory

model, energy levels, properties

The rigid rotator model, energy levels,
wave functions of a rigid rotator,
angular momentum
Solution of SE for H-atom, concept of
orbitals, effect of magnetic field on the
energy levels of a hydrogen atom
The postulates, time dependence of
wave functions, Hermitian operator,
commutator

6.3-6.7
6.8-6.10,6.12
4.1-4.9, R 3.8,
R 7.8, R 7.2-7.4

Concept of perturbation method,

successive corrections of wave
functions
Variation method
Variation theorem, applications,
secular determinants
Many electron atoms
Atomic units, He-atom (application of
perturbation and variation), effective
nuclear charge, Slater orbitals, electron
spin
Self-Consistent-Field (SCF)
Solution of Hartree-Fock equation for
methods
He-atom, Koopmans Theorem,
Correlation energy
Antisymmetric wave functions
Electron spin, Two electron system,
Slater determinants,Hartree-Fock
method
Term symbols and spectra
Description of electronic
configuration, Hunds rules, atomic
spectra, spin-orbit interaction
Molecules
Born-Oppenheimer approximation,
Valence Bond theory, VB treatment of
H2, Coulomb, Exchange and Overlap
integrals
Molecular Orbital Theory
MO treatment of H2+, H2, linear
combination of atomic orbitals,
configuration interaction
Homonuclear diatomic molecules Molecular orbitals, SCF-LCAO-MO
wave function, molecular termsymbols
Hybrid orbitals
sp, sp2, sp3 hybridized orbitals
Hckel MO theory
-electron approximation, energies in
Hckel MO theory, conjugated
systems

7.1-7.2

SS

Rotational and vibrational

spectroscopy

Rigid rotator, harmonic oscillator

10.2-10.4

Spectroscopic transitions

Rotational and vibrational transitions,

10.5-10.11

2
1

1
2
1
2

2
2
1
1

7.3-7.5,
R 8.1, R 8.5
8.1-8.2,

8.3
8.4-8.8,
R 10.1-10.6
8.9-8.12,
R 11.5
9.1-9.5

9.6-9.9
9.10-9.15
9.18-9.20
9.21-9.24

Nuclear motions

Selection rules

5. Evaluation Scheme:
Component
Duration

Vibration-rotation spectrum, Normal

coordinates, Electronic spectrum
Molecular wave function: Electronic
and nuclear part
Nuclear motion: Rotational and
vibrational part
Selection rules in rigid rotators,
harmonic oscillator, Selection rules in
electronic spectroscopy, FranckCondon Principle
Weightage
(%)

Test1

60 min.

25

Test2

60 min.

25

Tutorial Test
and/ or
Attendance

Comprehensive
Examination

3 hrs.

Date & Time

10.12-10.13

10.14-10.18

Remarks

10

21/09/2016
Closed
4:00-5:00 PM
Book
26/10/2016
Open
4:00-5:00 PM
Book
To be announced later on

40

12/12/2016(FN)

Closed
Book

6. Notices concerning the course will be displayed on the Students Notice Board C
wing /Photon.
Instructor-in-Charge
CHEM F213