SUBJECT

Quantum Mechanical Foundation of Structure Determination Techniques

lecture

Master

Faculty of Science

Chemistry MSc

2

Semester 2

Spring semester

The purpose of the course is to acquaint the students, based on knowledge of physical chemistry gained earlier, with the methods of quantum chemistry and details concerning methods used for structure determination. Potential energy and property hypersurfaces; Hamilton operators based on the Coulomb interaction and beyond, their theory and application; practical methods to take relativistic effects into consideration, with emphasis on first- and second-order perturbation theory; theory of interaction of electromagnetic fields and matter; time-dependent perturbation theory; determination of vibrational levels with variational and perturbational techniques; the GF method; theory of electronic spectra; theory of NMR spectra.

Compulsory:

• Notes on the internet.

Suggested:

• Frank Jensen: Introduction to Computational Chemistry, Wiley, 1999

• Ira N. Levine: Molecular Spectroscopy, Wiley-Interscience: New York, 1975

• Ira N. Levine: Quantum Chemistry, Wiley-Interscience: New York, 1999