CH 847 : Introductory Quantum Chemistry

Spring Elective

Syllabus

Postulates of Quantum Mechanics; Operators; The Harmonic Oscillator and the Rigid Rotator as models for vibrational and rotational transitions; Overview of H atom; Variational Method; Overview of He atom; SCF-LCAO-MO theory; Diatomics; Transition Dipole; Electronic spectroscopy; Frank-Condon principle; Spin transitions and Magnetic resonance. Bra-ket notation, Ehrenfest theorem, ladder operators, simple harmonic oscillator, and angular momentum operator.

Text References

1. D. A. McQuarrie, Physical Chemistry: A Molecular Approach Viva Books, New Delhi, 2011.

2. S. N. Datta, Lectures on Chemical Bonding and Quantum Chemistry, Prism Books, Bangalore 1998; Kindle Edition, World Scientific, 2019.

3. F. A. Pilar, Elementary Quantum Chemistry, 2nd Edition, Dover Books, 2003.