SUBJECT

Title

Quantum Mechanical Foundation of Structure Determination Techniques

Type of instruction

lecture

Level

Master

Part of degree program
Credits

2

Recommended in

Semester 2

Typically offered in

Spring semester

Course description

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.

Readings

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