Effective four-center model for the photodissociation dynamics of methyl formate

Abstract

In many quantum and classical mechanics applications of molecular dynamics, feasibility of large scale calculations is conditioned to the availability of relatively simple expressions for the potential energy function. At the same time, the model potential energy surface (PES) must exhibit all the relevant topological features (saddle points and minima) of the real molecule. Here we present a many-body expansion of the potential energy surface of methyl formate, obtained by using ab initio and spectroscopic data. This PES is suitable for use in unimolecular dissociation dynamics calculations to simulate photodissociation. © 2014 Springer International Publishing.