Dresden 2011 – wissenschaftliches Programm

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A: Fachverband Atomphysik

A 19: Atomic clusters I

A 19.2: Vortrag

Donnerstag, 17. März 2011, 11:00–11:15, BAR 205

Imaginary time Gaussian dynamics of rare gas clusters — •Holger Cartarius and Eli Pollak — Chemical Physics Department, Weizmann Institute of Science, 76100 Rehovot, Israel

Semiclassical Gaussian approximations to the Boltzmann operator have become an important tool for the investigation of thermodynamic properties of clusters of atoms at low temperatures. Usually, numerically expensive thawed Gaussian variants are applied. We introduce a numerically much cheaper frozen Gaussian approximation to the imaginary time propagator with a width matrix especially suited for the dynamics of clusters. The quality of the results is comparable to that of thawed Gaussian methods based on the single-particle ansatz. We apply the method to small rare gas clusters and investigate their dissociation processes. We also discuss the influence of an artificial confinement of the atoms usually introduced to converge numerical computations. The results show that restrictive confinements often implemented in studies of clusters can influence the thermodynamic properties drastically. This finding may have implications on other studies of atomic clusters.