A study involving stochastic principle in elucidating discrete and average transformation paths in Xenon doped Argon cluster

Abstract

We in this work would like to examine the efficacy of stochastic principles in finding out isomerization transformation pathways in Argon cluster doped with Xenon impurity. The potential holding the clusters together involves van der Waals interaction and with a dopant atom we have to adequately incorporate in the potential energy separate interactions due to $Ar-Ar$ and $Ar-Xe$ units. As these surfaces are extremely rugged and quite shallow at certain regions the possibility of existence of multiple structures is huge. If one wants to see whether sets of isomers are connected to each other by a transition state one has to do a complete transformation path profile evaluation. In this work $A{r}_{18}Xe$ is taken as the system of choice and isolation of a number of discrete transforming pathways connecting two minima where identified. Having obtained these discrete set of paths we have looked into the issue of constructing an average path of transformation and also to see how this average path changes with temperature.