Thesis supervisor: Gábor József Halász
Location of studies (in Hungarian): Debreceni Egyetem Informatikai Kar Abbreviation of location of studies: DE IK
Description of the research topic:
Molecules are composed of fast moving light electrons and slow moving heavy nuclei. One very commonly used approximation in the theoretical description of these systems is the so called Born-Oppenheimer (BO) or adiabatic approximation introduced by Born and Oppenheimer in 1927. They separated the motion of fast electrons and slow nuclei in a quantum mechanical framework. This approximation is frequently accurate enough to allow the detailed understanding and prediction of molecular properties and processes. It turns out, however, that there is a large class of biologically, chemically and physically interesting processes (for instance most of photochemical reactions) in nature, where the system exhibits degeneracy and hence the non-adiabatic description is justified. Conical intersections exist already between low flying electronic states of small molecules. The number of them will increase if one increases the number of atoms or the number of electronic states studied in the molecule. Therefore one has to practically take into account large number of CIs in polyatomic molecules which provide pathways for fast interstate crossing. The short-time dynamics always takes place through a conical intersection.
Bibliography
1. Chemical theory beyond the Born-Oppenheimer paradigm : nonadiabatic electronic and nuclear dynamics in chemical reactions / Kazuo Takatsuka [et al.]; New Jersey [etc.] : World Scientific, 2015
2. Computational photochemistry / ed. by M. Olivucci; Amsterdam, Elsevier, cop. 2005
3. Multidimensional quantum dynamics : MCTDH theory and applications /ed. by Hans-Dieter Meyer, Fabien Gatti, and Graham A. Worth; Weinheim : Wiley-VCH, 2009
4. Nonadiabatic effects in molecular systems: electronic structure and dynamical studies : PhD thesis / András Csehi; Debreceni Egyetem Informatikai Tudományok Doktori Iskola, 2013
Recommended language skills (in Hungarian): angol Number of students who can be accepted: 1
Deadline for application: 2018-11-15
2024. IV. 17. ODT ülés Az ODT következő ülésére 2024. június 14-én, pénteken 10.00 órakor kerül sor a Semmelweis Egyetem Szenátusi termében (Bp. Üllői út 26. I. emelet).
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