Computer simulation of the photoisomerization dynamics of stilbene

Journal Article · Mon Apr 01 04:00:00 EST 1996 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.50169· OSTI ID:21163653

Vachev, V D; Grishanin, B A; Frederick, J H; Zadkov, V N ^[1]

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1. Department of Chemistry, University of Nevada, Reno, Nevada 89557 (United States)

The photoinduced isomerization of cis-stilbene is studied by quasiclassical molecular dynamics methods using surfaces that include all internal coordinates. This provides a multidimensional view of the microscopic reaction mechanism including the two channels leading to formation of trans-stilbene and dihydrophenanthrene. Quantum theory is used for modeling excitation with 100 fs UV laser pulses. The nonadiabatic dynamics leading to internal conversion and products formation is modeled using semiclassical surface-hopping method. A barrier of between 260 and 400 cm{sup -1} is estimated to exist along the cis-trans isomerization coordinate while a barrierless surface is used along the photocyclization coordinate. Essentially nonstatistical features are found for the excited state dynamics.

• OSTI ID: 21163653
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 364; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
COMPUTERIZED SIMULATION
EXCITATION
EXCITED STATES
INTERNAL CONVERSION
ISOMERIZATION
LASER RADIATION
MOLECULAR DYNAMICS METHOD
PHOTON-MOLECULE COLLISIONS
POTENTIAL ENERGY
REACTION KINETICS
SEMICLASSICAL APPROXIMATION
STILBENE