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Indian Institute of Science Education and Research Bhopal


CHM 633: Quantum Chemistry (4)

Prerequisites: CHM 322/642 or PHY 303 or equivalent

Review of the postulates of quantum mechanics. Introduction to Hilbert spaces and bra-ket algebra. Symmetry and conservation laws, Ehrenfest theorem and quantum-classical correspondence. Electron spin angular momentum, spin operators and eigenfunctions. Addition of angular momenta, spin-orbit coupling.

Many-electron systems, antisymmetry principle, Slater determinant wave functions, Pauli exclusion principle. The Independent particle approximation to many-electron atoms, atomic term symbols for ground and excited states. Molecular Hamiltonian, Born-Oppenheimer approximation.

The independent particle approximation applied to molecules, MO treatment of H2+ molecular ion, LCAO approach to polyatomic molecules, Huckel and extended Huckel theories and simple applications.

Electron-electron correlations, Hartree-Fock theory and the SCF method, Koopmans’ theorem, Brillouin’s theorem, restricted and unrestricted approaches, Gaussian basis sets and pplications to simple molecules.

Correlation energy, a survey of post-HF and semi-empirical methods. Introduction to density-functional theory, Hohenberg-Kohn theorems, Kohn-Sham equations, exchange-correlation functionals and some applications.

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