Accurate Phase Space Theory and Molecular Dynamics Calculations of Aluminum Cluster Dissociation

Abstract

Calculations of phase space theory and molecular dynamics rate constants and product energy and angular momentum distributions for Al6 and Al13 dissociation are reviewed. The molecular dynamics simulations indicate the unimolecular dynamics of these clusters are ergodic and agree with the random lifetime assumption of Rice-Ramsperger-Kassel-Marcus (RRKM) theory. With anharmonicity effects properly included, orbiting transition state theory (OTS/PST) gives rate constants and product energy and angular momentum distributions in very good agreement with those obtained from the molecular dynamics simulations.