Diffusion Monte-Carlo Calculations of Quasi-Bound States of Rare Gas-Halogen Clusters: a Diabatic Approach

Abstract

A variational method within a diabatic scheme as well as a Diffusion Monte Carlo (DMC) method are applied to study the quasibound states of and van der Waals (vdW) clusters. The ground energy levels and the corresponding probability density distributions for all relevant vdW modes are calculated for both clusters with the two methods. From the comparison of the results numerically obtained we conclude that the DMC method is a good way to determine the ground energy and the corresponding distributions of these complexes, in order to use them as initial states for a dynamical calculation.