CH-560 : Quantum Chemistry


Matrix formulation of quantum mechanics: transformation, representations, projection operators, equations of motion. Operator formalism: Virial theorem, normal operators, Dirac's method of solution of harmonic oscillator problem. Angular momentum: ladder operator technique, solutions, differential equation methods, spin, addition of angular momenta. Explicit derivation of Hartree and Hartree-Fock equations, Roothaan equations, basis sets - STO and GTO, calculation of integrals, semiempirical methods. Configuration interaction. Tunnel effect: square barrier, WKB approximation, electron and proton transfer. Many-body treatments: correlation energy, N-dependence, diagrammatic representations and linked cluster theorem.

Text References

  1. I. R. Levine, Quantum Chemistry, Prentice Hall India (Ltd.), 1995.
  2. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, McGraw-Hill, 1989. J. Goodisman, Contemporary Quantum Chemistry, Plenum, 1977.
  3. F. L. Pilar, Elementary Quantum Chemistry, McGraw-Hill, 1968.
  4. S. N. Datta, Lectures on Chemical Bonding and Quantum Chemistry, Prism Books, 1998.