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O: Fachverband Oberflächenphysik

O 79: Poster Session - Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interaction

O 79.1: Poster

Mittwoch, 18. März 2020, 18:15–20:00, P2/EG

Photoexcited oxirane modelled by ab initio nonadiabatic molecular dynamics — •Marvin Krenz, Wolf Gero Schmidt, and Uwe Gerstmann — Lehrstuhl für Theoretische Materialphysik, Universität Paderborn, 33095 Paderborn,Germany

Oxirane, C2H4O, is a prototypical model system to explore photoreactions [1] and theirtheoretical modelling [2]. In this study we explore the prowess of constrained density-functional theory (cDFT) for optically excited states [3] in conjunction with Tully's fewest switches surface hopping [4] in describing the dynamics of photoexcited oxirane. Using nonadiabatic molecular dynamics in the Libra-X implementation [5], we study the influence of the initial atomic temperature on the photoreactions of oxirane.

Different atomic temperatures are modelled by initial velocities as well as by using the Nosé-Hoover thermostat. The results are compared to experimental [1] and earlier theoretical findings [2]. It is found that the cDFT approach in conjunction with an a temperature description based on the initial atomic velocities well explains the measured data on the reaction path distribution, while the usage of the thermostat tends to slow down the reactions.

[1] M. I. Masahiro Kawasaki et. al., Chemical Physics (1973).

[2]U. R. C. F. Enrico Tapavicza et. al., Journal of Chemical Physics 129 (2008).

[3] T Frigge et al., Nature 544, 207 (2017).

[4] JC Tully, J. Chem. Phys 93, 1061 (1990).

[5] E Pradhan et al., J. Phys.: Condens. Matter 30, 484002 (2018).