SIMOMM:  An Integrated Molecular Orbital/Molecular Mechanics Optimization Scheme for Surfaces

Abstract

Reactions on surfaces are often modeled using molecular clusters which are too small to accurately represent the mechanical environment of bulk materials. The small size of these clusters is driven by the large cost of ab initio quantum mechanical (QM) computational methods needed to accurately model chemical reactions. Hybrid computational approaches that interface quantum mechanics with molecular mechanics (MM) methods, commonly referred to as QM/MM methods, are becoming increasingly popular for treating large systems, but these hybrid methods have not been applied to surface models. This paper presents a QM/MM optimization scheme for modeling surfaces that is based on the IMOMM approach of Maseras and Morokuma. The modified method, (S)urface IMOMM, and its applications to surface chemistry are discussed.