DEPARTMENT OF CHEMISTRY
INDIAN INSTITUTE OF TECHNOLOGY MADRAS

DEPARTMENT OF CHEMISTRY
INDIAN INSTITUTE OF TECHNOLOGY MADRAS

CY7530 : Theoretical Methods for Calculation of Electronic Structure of Molecules and Clusters

Theoretical Chemistry
  • Inrtroduction to the LCAO method.
  • The Hartree-Fock (HF) method, derivation and interpretation of HF equations. Roothan equations. Abinitio calculations using various types of basis functions.
  • Open shell HF equations, Configuration Interaction, MCSCF method. Density functional theory. The X-alpha method for atoms, molecules and Clusters.
  • Methods of calculation of various one-electron and two-electron properties of atoms, molecules and clusters.
  • Application of MO theory to Photoelectron Spectroscopy.

References:

  1. A.Szabo and N.S.Ostlund, Modern Quantum Chemistry, McMillan Publishing Co., New York, 1982.
  2. J.C.Slater, Quantum theory of atomic and molecular structure, vol.4, Mc-Graw Hill, 1974.
  3. Methods of electronic structure theory, ed. H.F. Schaefer III, Plenum Press, New York 1977.
  4. R.S.Mulliken and W.C.Ermler, Results of aab initio calculations (a) Diatomic Molecules, (b) Polyatomic molecules, Academic Press, 1977.
  5. T.A.Carlson, Photoelectron and Aauger Spectroscopy, Plenum Press, New York 1975.

 

Go Back