Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 7, Issue 5, Pages 1253-1258Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct1007394
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Funding
- Deutsche Forschungsgemeinschaft (DFG) [GO 1059/6-1]
- German Federal Ministry of Education and Research within the research initiative PhoNa
- Direccion General de Investigacion of Spain [CTQ2008-06760]
- Friedrich-Schiller-Universitat Jena
- Juan de la Cierva
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We present a semiclassical surface-hopping method which is able to treat arbitrary couplings in molecular systems including all degrees of freedom. A reformulation of the standard surface-hopping scheme in terms of a unitary transformation matrix allows for the description of interactions like spin orbit coupling or transitions induced by laser fields. The accuracy of our method is demonstrated in two systems. The first one, consisting of two model electronic states, validates the semiclassical approach in the presence of an electric field. In the Second one, the dynamics in the IBr molecule in the presence of spin orbit coupling after laser excitation is investigated. Due to an avoided crossing that originates from spin-orbit coupling, IBr dissociates into two channels: I + Br(P-2(3/2)) and I + Br*(P-2(1/2)). In both systems, the obtained results are in very good agreement with those calculated from exact quantum dynamical simulations.
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