Prelude to molecular dynamics-II: Investigation of potential energy surfaces using Gaussian charge models

Abstract

The current work demonstrates the application of topography-based Gaussian charge models (GCMs) in studying potential energy surfaces of molecular dimers of water, ammonia, acetylene and benzene in addition to water-ammonia, water-acetylene, ammonia-acetylene, water-benzene, ammonia-benzene and acetylene-benzene complexes. Investigations are also carried for trimer systems of water, ammonia and their mixed compositions. The predicted geometries are in good agreement with those derived from quantum mechanical (QM) calculations and the interaction energy values forecasted deviate not more than plus or minus 2 kcal/mol from respective QM counterparts.