General methodology in two dimensions for classical simulation of reactive and nonreactive events on ab initio potential energy surfaces

摘要

A completely general two-dimensional (2D) methodology for the classical simulation of reactive and nonreactive events on ab initio potential energy surfaces is introduced and tested. The methodology requires the minimum amount of information given a prior-geometries and energies at these geometries. From a list of ab initio geometries and energies, simulations may be executed and a distribution of outcomes obtained. The method introduced attempts a local approach at simulating the dynamics of the system, rather than a global analytic fit to the potential energy surface. (C) 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1431-1444, 1998. [References: 15]