Introduction: Many-electron wave function, Antisymmetry and Pauli exclusion principle, Orbitals, Slater determinants, Hartree and Hartree-Fock method, Roothaan and Pople-Nesbet equations, Self-consistency, Koopmans theorem, Brillouins theorem, Second quantization. Correlated Methods: Configuration Interaction, Full CI matrix, Truncated CI and size-consistency, Mller-Plesset Perturbation theory, Perturbation expansion of correlation energy, Coupled cluster theory, Cluster expansion of wave function, Density functional theory, Density matrices and operators, Exchange-correlation hole and functionals, Thomas-Fermi-Dirac-Weizscker theory, Hohenberg-Kohn-Sham theory, Local-density approximation, Generalized gradient approximation. Semiempirical methods: Hckel and Extended Hckel theory.
Group Theory in Chemistry: Symmetry operations, Properties of groups, Point groups, Generating elements of a group, Elementary theory of representation of groups, Transformation operators, Function space, Equivalent, reducible and irreducible representation, Character table, Grand orthogonality theorem, Reduction of irreducible representations, Group-subgroup relation, Direct product representation, Representation and quantum mechanics, Vanishing of quantum mechanical integrals. Applications of Group Theory: Applications to bonding, structure, spectroscopy, reactivity; Symmetry-adapted LCAO-MOs of small and medium-size molecules (e.g., AHn, benzene, CO2, MX2 etc.), Projection operator, Correlation diagram, Vibrational modes, Selection rules, Jahn-Teller distortion and other crystal fields, MO approach to bonding in complexes, Splitting of terms, Electronic spectra of transition metal complexes. Woodward-Hoffmann and FMO approaches.
|