Molecular dynamics investigations of photoinduced transformations in organic molecules

Boris A. Grishanin; V. D. Vachev; Victor N. Zadkov

doi:10.1117/12.146146

17 June 1993 Molecular dynamics investigations of photoinduced transformations in organic molecules

Boris A. Grishanin, V. D. Vachev, Victor N. Zadkov

Proceedings Volume 1921, Laser Spectroscopy of Biomolecules; (1993) https://doi.org/10.1117/12.146146
Event: Laser Spectroscopy of Biomolecules: 4th International Conference on Laser Applications in Life Sciences, 1992, Jyvaskyla, Finland

Abstract

A computer simulation procedure is developed for modeling intramolecular dynamics in polyatomic molecules. Electronic-vibrational excitation by ultrashort laser pulses (20 fs divided by 1 ps) is treated explicitly using quantum theory in harmonic approximation. MD simulation is used for studying the excited state dynamics. Stilbene photoinduced isomerization is modeled. Model potential energy surfaces (PES) for the ground and first excited singlet states are obtained using experimental absorption spectra in supersonic jet. Using a symmetrical along the torsional coordinate PES, it is shown that cis-stilbene undergoes the first stage of the isomerization reaction, i.e. transition to the twisted configuration, much faster than trans- stilbene, only due to the specific conformational properties.

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Boris A. Grishanin, V. D. Vachev, and Victor N. Zadkov "Molecular dynamics investigations of photoinduced transformations in organic molecules", Proc. SPIE 1921, Laser Spectroscopy of Biomolecules, (17 June 1993); https://doi.org/10.1117/12.146146

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