[Dr. Jayandren Rasaiah] Course Offerings -- (Schedule Variable)
Principles of Quantum Chemistry:
Quantum Mechanics (CHY 475 / 575)
(3 Credit Hours)
This is an introductory undergraduate / graduate level course in quantum mechanics with applications to omputational aspects of molecular quantum chemistry.
- Introduction to Quantum theory: Black body radiation, Photoelectric effect, Bohr theory, de Broglie hypothesis, particle in a box, symmetry and degeneracy, the uncertainty principle
- Classical mechanics, Conservative systems, Harmonic oscillator, Angular momentum. Lagrangian and Hamiltonian dynamics, Poisson Brackets, Virial theorem, The principle of least action. Path integral formulation of quantum mechanics.
- Foundations of Quantum mechanics. Hermitian Operators, Postulates of Quantum mechanics, the Schrodinger equation, Time evolution and conservation laws, the Heisenberg picture, Hellman-Feynman theorem, the virial theorem.
- Solutions to Schrodinger equation for a particle in a box and the linear harmonic oscillator. Barrier penetration, Wave packets, the double harmonic oscillator.
- Orbital angular momentum. The Rigid rotor, Hydrogen atom, Spin angular momentum. Addition of angular momenta. Clebsch-Gordon coefficients.
- Approximation methods. Perturbation theory for degenerate and non degenerate systems. Applications.
- Time dependent perturbation theory. Fermi's Golden rule. Rabi formula
- Variation method, linear variation method. Applications.
- Hydrogen molecule ion.
- Molecular orbital theory
- Calculation of electronic structure. Hartree-Fock self consistent fields. Electron correlation. Density functional theory
- Molecular Quantum Mechanics Third edition P. W. Atkins and R. S. Friedman, Oxford
- Lecture Notes on Quantum Mechanics - J. C. Rasaiah
- Mathematics for Quantum Chemistry- Jay Martin Anderson , W.A.Benjamin
- Computational Quantum Chemistry by A. Hinchliffe: John Wiley
- Quantum Mechanics P.C.W. Davies and D. S. Betts, second edition Chapman and Hall
- Quantum Chemistry by D. McQuarrie University Science Books.
- Quantum Chemistry by I. Levine. Prentice Hall
- Introductory Quantum Mechanics by R. L. Liboff, Addison Wesley