Dr. Aniruddha Chakraborty

School of Basic Sciences

Indian Institute of Technology Mandi

Mandi, Himachal Pradesh 175001

India

ph: +(91)1905-237930

achakrab

**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).

For IIT Mandi Students (B.Tech./M.Tech./M.S./M.Sc./Ph.D.) - You are always welcome to inquire about working on a project (irrespective of your discipline). For more details - visit my office!

Dr. Aniruddha Chakraborty

School of Basic Sciences

Indian Institute of Technology Mandi

Mandi, Himachal Pradesh 175001

India

ph: +(91)1905-237930

achakrab