Humboldt-Universität zu Berlin - Faculty of Mathematics and Natural Sciences - Department of Chemistry

The Chemical Bond

Theorems of Quantum Mechanics: Hermitian operators and their properties, eigenfunctions of commuting operators, measurement and the superposition of states, the postulates of quantum mechanics. The Variational method: the variation principle, determinants, simultaneous linear equations, linear variation functions. Electronic structure of diatomic molecules: the Born-Oppenheimer approximation, the hydrogen molecule ion, approximate treatments of the H2+ ground electronic state, molecular-orbital configurations of homonuclear diatomic molecules, molecular electronic terms, the hydrogen molecule, excited states of H2, self consistent field (SCF) wave function for diatomic molecules, form of the exact wave function and configuration interaction, molecular orbital (MO) treatment of heteronuclear diatomic molecules. Operators and matrix elements: minimal basis H2 matrix elements, notations for one- and two-electron integrals, general rules for matrix elements, derivation of the rules for matrix elements, transition from spin orbitals to spatial orbitals, coulomb and exchange integrals, pseudo-classical interpretation of determinantal energies. Electronic structure of polyatomic molecules: classification of electronic terms of polyatomic molecules, the SCF MO treatment of polyatomic molecules, the SCF MO treatment of water, localized MO´s, the SCF MO treatment of methane, ethane, and ethylene, molecular geometry, semiempirical MO treatments of planar conjugated molecules (Hückel MO method), semiempirical MO treatments of nonplanar molecules (extended Hückel method), Woodward-Hoffmann Rules.

General textbooks of Physical Chemistry:

P.W. Atkins, R.S. Friedman ´´Molecular Quantum Mechanics´´ Third Edition, Oxford University Press, 1997.
R. Mc Weeny ´´Coulsons Chemische Bindung´´ 2. Auflage S. Hirzel Verlag Stuttgart 1984.

Monographies on Quantum Chemistry:

Ira N. Levine, ´´Quantum Chemistry´´, 4th ed., Prentice Hall, 1991.
A. Szabo & N. S. Ostlund ´´Modern Quantum Chemistry´´ First Edition 1982.
W. Kutzelnigg ´´Einführung in die Theoretische Chemie´´, Band 1: Quantenmechanische Grundlagen, Verlag Chemie 1975.