HomePh.D. Study at IOCBArchive - 2013Physical Chemistry

Physical Chemistry

Tutor Doc. RNDr. Petr Bouř, CSc.
Team Petr Bouř
Topic Computations of anharmonic vibrational spectra
Faculty FCHI VŠCHT / PřF UK
Abstract

High-wavenumber molecular vibrations, for example the C-H stretching, are sensitive to molecular conformation and intermolecular interactions. Thus it is desirable to understand the spectral intensities and the link to the structure. For these motions, so called anharmonic interactions must be considered. The work will consist in testing and development of quantum-chemical methods enabling that, and comparison to experimental applications.