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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
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
RB 3.1 3.9,
Application of symmetry
operations
RB 3.10,
Class notes
Group Theory
3-4
RB 3.11
7-9
Irreducible representation
10-11
Representation and
quantum mechanics
RB 5.1 5.3
12-13
RB 6.1 6.3
14-15
Molecular vibrations
RB 4.2 4.5
RB 10.1
10.8
Perturbation Theory
16-18
Stationary state
perturbation theory
TB 9.1 9.7
19-22
Time-dependent
perturbation theory
TB 9.9-9.10
Class Notes
Approximation Theorem
of Many Electron Atoms
TB 9.1
23-27
Theorems of molecular
quantum mechanics
TB 14.1
14.7
28-31
Molecular electronic
structure calculations
TB 15.1
15.4, 15.6
15.8
SELF
STUDY
Valence-Bond approach
32-34
Configuration Interaction
TB 16.8
TB 11.3, 16.1
Mller Plesset
Perturbation theory
TB 16.2
38-42
TB 16.4
Duration
(minutes)
Weightage (%)
Continuous
Evaluation$
10 (each)
30
Mid-semester
90
30
Closed Book
Comprehensive
Examination #
180
40
7/5 FN
Closed Book +
Open Book
Remarks
Closed Book +
Open book
The comprehensive examination will have an open book portion of 15% and a closed book portion of 25%
weightage.
Instructor in charge
CHEM F244