Ab Initio Calculation of Intermolecular Potential Parameters for Gaseous Decomposition Products of Energetic Materials

摘要

This document describes the results obtained using two methods for ab initlo calculation of intermolecular potential parameters for gaseous decomposition products of energetic materials: a Multipole Expansion method, suitable for axially symmetric molecules, and a Monte Carlo method, which can be used to obtain temperature dependent average potential energy parameters for any molecule.