Bonn 2000 – scientific programme

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MO: Molekülphysik

MO 9: Theorie: Dynamik und Struktur

MO 9.4: Talk

Tuesday, April 4, 2000, 17:15–17:30, HV IV

Semiclassical Dynamics of Nonadiabatic Transitions — •Andreas Lucke¹, Jürgen Stockburger¹, and C. H. Mak² — ¹Fakultät für Physik, Albert-Ludwigs-Universität, D-79104 Freiburg, Germany — ²Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482

We present a semiclassical method for simulating the dynamics of nonadiabatic transitions in a discrete-state quantum system coupled to an environment of explicit continuous coordinates. This method employs a coherent-state formulation of the path integrals for the discrete system whose dynamics is described by spin operators. This spin coherent-state formulation allows the discrete system to be mapped onto a continuous coordinate. Stationary approximations of the resulting coherent-state path integrals of the system plus environment lead to quasiclassical equations of motion which can be solved numerically by direct integration. The resulting algorithms compare favorably to simple classical-trajectory calculations while avoiding the computational expense of calculating fluctuation determinants.