BIRLA INSTITUTE OF TECHNOLOGY AND SCIENCE, Pilani

Pilani Campus
Instruction Division
BIRLA INSTITUTE OF TECHNOLOGY AND SCIENCE, PILANI
IN ST RU CT IO N D I VI SI O N
Second SEMESTER 2014-2015

Course Handout (Part II)

Date: 13.01.2015
In addition to Part I (General Handout for all courses appended to the time table) this portion gives further specific
details regarding this course.
Course No.
: CHEM F244
Course Title
: Physical Chemistry III
Instructor-in-charge
: RAM KINKAR ROY
Team of Instructors
: Rituparna Bhattacharjee (Tutorial Instructor)
Scope and objective of the course: This course is designed in continuation to the Physical chemistry courses I and II
which are already been offered to the students. Physical Chemistry III course is composed of two parts. In the first part
students would be exposed to the symmetry, principles of group theory, and its application in molecular
spectroscopy. The second part provides a comprehensive survey of various approximation methods in quantum
chemistry.
Course Description: Symmetry: symmetry operations, point groups, reducible and irreducible representations,
character tables, SALC, degeneracy, vibrational modes IR-Raman activity identification; stationary state perturbation
theory; time dependent perturbation theory; virial and Hellmann-Feynmann theorems; polyatomic molecules: SCF
MO treatment, basis sets, population analysis, molecular electrostatic potentials, configuration interaction, Moller
Plesset perturbation theory; Density Functional Theory: Hohenberg-Kohn theorems, Kohn-Sham self consistent field
approach, exchange correlation functional.
Text Book (TB): "Quantum Chemistry", Ira N. Levine, PHI Learning Private Limited, Sixth Edition, 2012.
Reference Books (RB): "Chemical Applications of Group Theory", F. Albert Cotton, Wiley Student Edition, Third Edition.
Course Plan:
Lecture
no.

Topic

Learning objectives

Reference to
Text

Molecular Symmetry and symmetry group

1

Symmetry elements and

operations

Plane, center of inversion, proper axis, and improper axis,

product of symmetry operations, point groups

RB 3.1 3.9,

Application of symmetry
operations

Dipole moments, optical activity

RB 3.10,
Class notes

Group Theory

Symmetry Point Group, Symmetry classification of molecules

3-4

Please Do Not Print Unless Necessary

RB 3.11

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3.14
Representation of Groups
5-6

Equivalent and reducible

representation

Unitary representation, reducible representation,

transformation operators.

7-9

Irreducible representation

The Great Orthogonality Theorem, characters, criterion for

irreducibility, character tables and their construction

10-11

Representation and
quantum mechanics

Invariance of Hamiltonian operator under transformation,

direct product representation, vanishing integrals

RB 5.1 5.3

12-13

Symmetry adapted linear

combination (SALC)

Projection operators, construction of SALCs using projection

operators.

RB 6.1 6.3

14-15

Molecular vibrations

Normal coordinates, vibrational levels, IR spectra, Raman

spectra, selection rules.

RB 4.2 4.5

RB 10.1
10.8

Perturbation Theory
16-18

Stationary state
perturbation theory

Perturbation treatment of non-degenerate and degenerate

states.

TB 9.1 9.7

19-22

Time-dependent
perturbation theory

Spectroscopy - interaction of electromagnetic radiation and

matter

TB 9.9-9.10
Class Notes

Electronic structure calculation for polyatomic molecules

SELF
STUDY

Approximation Theorem
of Many Electron Atoms

The Hartree SCF Method and Hartree-Fock SCF Method for

many electron atoms

TB 9.1

23-27

Theorems of molecular
quantum mechanics

Electron probability density, dipole moment, Hartree-Fock

method, Virial theorem, Hellmann-Feynman theorem.

TB 14.1
14.7

28-31

Molecular electronic
structure calculations

SCF-MO treatment, basis functions, population analysis,

molecular electrostatic potential, localized MOs, SCF-MO
treatment of H2O

TB 15.1
15.4, 15.6
15.8

SELF
STUDY

Valence-Bond approach

Coupling of electrons, bond eigenfunction, application of

Valence-Bond treatment to different polyatomic molecules

32-34

Configuration Interaction

Configuration state functions, occupied and virtual molecular

_

Please Do Not Print Unless Necessary

TB 16.8
TB 11.3, 16.1

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orbitals, excitation energy calculation.
35-37

Mller Plesset
Perturbation theory

Many body perturbation theory, electron correlation effects,

Mller Plesset perturbation of 2nd, 3rd, and 4th order

TB 16.2

38-42

Density Functional Theory

Hohenberg-Kohn Theorem, Kohn-Sham method, exchange

correlation functional, hybrid functional

TB 16.4

Evaluation Scheme: (Total 100 Marks)

Component

Duration
(minutes)

Weightage (%)

Continuous
Evaluation$

10 (each)

30

Mid-semester

90

30

10/3 2:00 -3:30

PM

Closed Book

Comprehensive
Examination #

180

40

7/5 FN

Closed Book +
Open Book

Date and Time

Remarks
Closed Book +
Open book

10-15% of Continuous Evaluation will be open book

The comprehensive examination will have an open book portion of 15% and a closed book portion of 25%
weightage.

Chamber Consultation Hours: To be announced in class.

Notices: Notices, if any, concerning the course will be displayed on the Chemistry Department Notice Board.
Make up policy: Make up would be considered only for genuine cases.

Instructor in charge
CHEM F244

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