Course Syllabus

(Total 20 Lectures & 4 Mock Tests )

Quantum Chemistry II 

Simple Harmonic Oscillator:Setting up of One dimensional Schrödinger equation and discussion of solution and wave functions. Classical turning points, Expectation values of x, x2, px and px² .

Angular momentum: Commutation rules, quantization of square of total angular momentum and z-component; Rigid rotator model of rotation of diatomic Molecule; Schrödinger equation, transformation to spherical polar coordinates; Separation of variables. Spherical harmonics; Discussion of solution.

Hydrogen atom and hydrogen-like ions: Setting up of Schrödinger equation in spherical polar coordinates, Separation of variables, Solution of angular Part (φ part only), quantization of energy (only final energy expression); Real wave functions. Average and most probable distances of electron from nucleus; Setting up of Schrödinger equation for many-electron atoms (He, Li)Need for approximation methods. Statement of variation theorem and application to simple systems(particle-in a- box, harmonic oscillator, hydrogen atom).

LCAO :Born-Oppenheimer approximation. Covalent bonding, valence bond and molecular orbital approaches, LCAO-MO treatment of H2+; Bonding and antibonding orbitals; Qualitative extension to H2; Comparison of LCAO-MO and VB treatments of H2 and their limitations.( only wave functions, detailed solutionnot required) and their limitations.

Statistical Thermodynamics 

Configuration: Macrostates, microstates and configuration; calculation with harmonic oscillator; variation of W with E; equilibrium configuration Boltzmann distribution: Thermodynamic probability, entropy and probability, Boltzmann distribution formula (with derivation); Applications to barometric distribution; Partition function, concept of ensemble – canonical ensemble and grand canonical ensembles.

Partition function: molecular partition function and thermodynamic properties, 3rd law: Absolute entropy, Plank’s law, Calculation of entropy, Nernst heat theorem Adiabatic demagnetization: Approach to zero Kelvin, adiabatic cooling, demagnetization, adiabatic demagnetization – involved curves

Numerical Analysis 

Roots of Equation:Numerical methods for finding the roots of equations: Quadratic Formula, Iterative Methods (e.g., Newton Raphson Method). Least-Squares Fitting.Numerical Differentiation.Numerical Integration ( Trapezoidal and Simpson’s Rule)

Reference Books

1. Levine, I. N. Physical Chemistry, 6th Edition McGraw-Hill India
2. Castellan, G. W. Physical Chemistry, Narosa
3. McQuarrie, D. A. & Simons, J. D. Physical Chemistry: A Molecular Approach, Viva Press
4. Kapoor K.L, A Text Book Of Physical Chemistry , McGraw Hill India
5. Engel, T. & Reid, P. Physical Chemistry, 3rd Edition Pearson India
6. Atkins, P. W. & Paula, J. de Atkins’ Physical Chemistry, 10th Edition Oxford University Press 
7. Levine, I. N. Quantum Chemistry, 7th Edition,Pearson India
8. Maron, S. & Prutton Physical Chemistry
9. Ball, D. W. Physical Chemistry, Thomson Press
10. Mortimer, R. G. Physical Chemistry, Elsevier
11. Glasstone, S. & Lewis, G.N. Elements of Physical Chemistry
12. Rakshit, P.C., Physical Chemistry Sarat Book House
13. Klotz, I.M., Rosenberg, R. M. Chemical Thermodynamics:Basic Concepts and Methods , Wiley
14. Sannigrahi A.B, Quantum Chemistry,2nd Edition, Books and Allied Pvt Ltd.
15. Atkins, P. W. Molecular Quantum Mechanics, 5th edition ,Oxford
16. Moore, W. J. Physical Chemistry, Orient Longman
17. Nash, L. K. Elements of Statistical Thermodynamics, Dover
18. V. Rajaraman, Computer Oriented Numerical Methods, PHI Learning, 2013
19. V. Rajaraman, Computer Programming in FORTRAN 77, Prentice Hall, 1997
20. Martin Cwiakala, Schaum’s Outline of Programming with FORTRAN 77, 1995