Structural information about the Ar₆ cluster with the frozen Gaussian imaginary time propagator

الأصل · EN

A numerically cheap way to obtain structural information about clusters of rare gas atoms at low temperatures is developed. The semiclassical frozen Gaussian imaginary time propagator is extended such that it can account for the mean values of all inter-atomic distances in the cluster and their variances. To reduce the required numerical effort an approximation for the mean values is developed which preserves the quality of the results offered by the semiclassical ansatz. The method is applied to the Ar₆ cluster. It is found that the cluster dissociates almost in one step to six free atoms when the temperature is increased. Precursors of the dissociation are only observable in the distances of the atoms via the appearance of a second isomer. The process is almost classical. However, the method is able to resolve small differences in the temperatures at which the dissociation takes place and in the mean distances of the bound configuration.