Dr. Aniruddha Chakraborty

Course Details:

Module 1: Fundamental principles

Review, basic concepts & postulates of quantum mechanics, Schrödinger wave equation, eigenfunction, eigenvalues & operators, interpretation of wavefunctions, free particle, particle-in-a-box, rigid rotor, Harmonic oscillator, Hydrogen atom.

 
Module 2: Many electron atoms & Molcules

Introduction to Self Consistent Field Theories, Valence Bond & Molecular Orbital theories. Introduction to Molecular spectroscopy, absorption, emission and resonance.

           
Module 3: Approximate methods

Approximate methods of quantum chemistry, variational principle, LCAO approximation, Huckel Theory Time-independent perturbation theory. Many electron atoms, Orbital approximation, Slater determinant, Hartree-Fock self-consistent field theory, Slater type orbitals.     

                                                                                         
 
Module 4: Angular momentum & chemical bonding

Angular momentum of many-particle systems, spin orbital interaction, LS & JJ coupling, spectroscopic term symbols for atoms, molecules & Chemical bonding: Born-Oppenheimer approximation, MO & VB theories illustrated with H2-molecule.

Module 5: Applications

Spectroscopic term symbols for diatomics. Directed valence & hybridization in simple polyatomic molecules. Elementary treatments of scattering and density functional theories.

                                                                                                           
Suggested Books:

1. Methods of Molecular Quantum Mechanics by P.W. Atkins.
2. Quantum Mechanics by I. N. Levine.
3. Physical Chemistry: A Molecular Approach by Donald A. McQuarrie & John D.  Simon (University science books).
4. Physical Chemistry by Ira N. Levine (Tata Mcgraw Hill).
5. Physical Chemistry by Robert J. Silbey, Robert A. Alberty, &  Moungi G. Bawendi (2004).