Molecular Physics

Course description:
Separation of the motions of electrons and nuclei (Born-Oppenheimer approach). Determination of electronic states with the variational method. Independent particle model. Hartree-Fock, Hartree-Fock-Roothaan equations. Open and closed shell systems. Second quantization formalism. Electron correlation. Many body perturbation theory, coupled cluster method, configuration interaction. Density functional theory. Hohenberg-Kohn theorems, Kohn-Sham equations. Semiempirical methods. Application of independent particle model for atoms. Atomic orbitals, multiplet structure of atomic configurations, Hund's rules, electronic transitions, selection rules. Application of independent particle model for molecules. Molecular orbitals, localized orbitals. Electronic structure of homo- and heteronuclear diatomic and polyatomic molecules. Electronic transitions, selection rules. The chemical bond. Virial theorem. Molecules in external electric and magnetic fields (polarization, electric and magnetic susceptibility). Weak interactions of atoms and molecules. Electronic structure of polymers.

Recommended Texts:

• Atkins P.W.: Molecular Quantum Mechanics, Oxford University Press, Oxford, 1983
• Weissbluth M.: Atoms and Molecules, Academic Press, NY, 1980