Molecular Dynamics of Complex Gas-Phase Reactive Systems by Time-Dependent Groups

Abstract

A novel way of assembling the total potential for performing molecular dynamical studies of complex gas-phase reactive chemical systems is introduced. The method breaks the calculation of the total potential and gradients of the potential into time-dependent groups that are governed by spatial cutoffs. These groups evolve during the course of the simulation and their number may increase or diminish as the dynamics of the system determine. In an effort to extend the simulation time of these complex reactive processes and to use high levels of theory when necessary, multiple levels of theory may be used over the groups for the calculation of both the intragroup and intergroup interactions. Representative simulations are performed to illustrate the method and a computationally facile method of obtaining the groups of a simulation are also discussed.