The effect of cluster environment on a chemical reaction

Abstract

We have carried out quasi-classical trajectory calculations to obtain product rotational state distributions for the D + H₂ reaction trapped in the center of icosahedral argon cluster with increasing number of layers at various cluster temperatures. Cluster degrees of freedom are explicitly involved in the classical reaction dynamics with pairwise interaction potential among the cluster atoms as well as cluster (D + H₂) system. Since the rotational state distribution of gas phase D + H₂ reaction changes distinctly with the gradual inclusion of argon cluster layers and the effect converges with multiple layers, this calculation has been performed over our previous study carried out on the same system with a single argon layer only. The increasing temperature on the different size of the layers has interesting influence on the integral cross-section of the tri-atomic reaction.