Ab initio calculation of vibrational spectra and intramolecular vibrational relaxation in semi rigid molecules

Линиите свързват координатора с партньорите.

Накратко на български

Цел на проекта

Research objectives and content One of the central goals in chemical physics is to understand the nature of Intramolecular vibrational energy relaxation (IVR). Some recent spectroscopic and experimental studies have provided some ro-vibrational spectra of molecules such has CF3H and CHFO. But a better resolution of the spectrum increases the difficulty in assigning its features. Consequently, it becomes curtail to develop methods which allow to compute the vibrational spectrum without doing drastic assumptions, by example neglecting some vibrational modes or the ro-vibrational couplings. Up to now, the theoretical works on IVR have neglected either some vibrational modes or the Coriolis coupling s. Our research studies consists in developing a numerical approach to compute 'ab initio' spectra and to perform IVR calculations in a curvilinear description for tetra and pentaatomic molecules. Therefore, we will be able to establish a link between the spectrum feature and the nature of the IVR by studying different systems such as NF3, CHFO and CF3H at various levels of excitation. Training content (objective, benefit and expected impact) It would be an opportunity to collaborate with a leading group in the area, to reach high computational skills and in-depth physical grounds for the ro-vibrational process of simple molecules. Links with industry / industrial relevance (22)

Оригинален текст от CORDIS (на английски).

Участници

• Aristotle University of Thessaloniki · ThessalonikiКоординаторГърция

Връзки

• Виж в CORDIS