CH 425 : Chemical Bond and Molecular Geometry
Postulates of quantum mechanics; hermitian operators; complete set. Derivation of the uncertainty relations. Exactly solvable problems, orbital angular momentum, and the hydrogen atom. Spin, spin orbitals, and characteristics of a many-electron wave function.
Variation theorem, variation method, the linear variation method, and the non-crossing rule. Applications: Many-electron atoms, self-consistent field, atomic orbitals, Slater Type Orbitals, Slater exponents and the periodic properties of elements; LCAO-MO, Hückel orbitals; Born-Oppenheimer approximation, Potential energy surface, Hellman-Feynman theorem; Hydrogen molecule ion, Hydrogen molecule; Qualitative molecular orbitals for homo- and hetero-nuclear diatomics, isoelectronic principle, hybrid orbitals, and Walsh molecular orbital diagram.
Time-independent perturbation theory - Rayleigh-Schrödinger formulation. Applications: Zeeman effect, Stark effect, crystal field splitting, and simple ligand field treatments.
The valence bond treatment of hydrogen molecule; Resonance; Polarity and dipole moment; Electronegativity; Valence-bond wave functions for polyatomic molecules.
- R. McWeeny, Coulson’s Valence, Oxford University Press, 1979.
- D. A. McQuarrie, Quantum Chemistry, Oxford University Press, 1983. I. R. Levine, Quantum Chemistry, Prentice Hall India (Ltd), 1995.
- S. N. Datta, Lectures on Chemical Bonding and Quantum Chemistry, Prism Books, 1998.