SUBJECT

Electronic Structure of Molecules

lecture

Master

Faculty of Science

Chemistry MSc

2

Semesters 1-4

Autumn/Spring semester

Electronic structure of atoms, atomic orbitals, atomic spectra; Electronic structure of diatomic molecules, the concept of molecular orbitals; MO theory, Hartree-Fock methods; Electronic structure of general molecules, Valence Bond theories; Electronic structure of conjugated molecules, Hückel-theory; Electronic structure of transition metal complexes, crystal field and ligand field theories; Electronic structure of periodic systems; bend structure, Brillouin zone, conduction, semi-conduction, isolation; Methods of electronic structure theories.

Compulsory:

• P. W. Atkins: Physical Chemistry, Oxford University Press, 2005

Suggested:

• Peter Attkins, Ronald Freidman: Molecular Quantum Mechanics, Oxford University Press, 2005

• Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods 1st Edition, Jorge Kohanoff, Cambridge University Press (2006)