Prerequisites: CHM 321/CHM 421
Review of basic principles of quantum theory and atomic structure. Introduction to chemical bonding and weak intermolecular forces.
Electronic structure of many electron atoms and variation principle. Electronic structure of diatomic molecules. Born-Oppenheimer approximation, H2+ ion, approximate molecular orbital(MO) theory of ground and excited states of H2+, homo– and hetero-nuclear diatomic molecules, electronic term symbols, valence bond(VB) theory of diatomic molecules, comparison of VB and MO theories.
Hartree-Fock theory of atoms and extension to molecules. Self Consistent Field (SCF) wave functions for diatomic molecules, configuration interaction(CI) wave functions.
Electronic structures of polyatomic molecules. SCF-MO treatment of closed shell systems. Basis functions. SCF-MO treatment of simple molecules like H2O, NH3, C2H6, C2H4 etc. Population analysis, Potential energy surface and equilibrium geometry, molecular vibrational frequencies. Koopmans' and Brillouin's theorems. Brief introduction to electron correlation. Møller-Plesset (MP) perturbation theory and CI calculations. Virial and Hellmann-Feynman theorems. Hückel theory applied to conjugated molecules.
Elements of Density Fuctional Theory (DFT), Semi-empirical methods (extended Hückel and CNDO), Molecular mechanics, Topological characteristics of electron density.