Ab Initio Calculation of Intermolecular Potential Parameters for Gaseous Decomposition Products of Energetic Materials
DEFENCE SCIENCE AND TECHNOLOGY ORGANISATION MELBOURNE (AUSTRALIA)
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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.
- Physical Chemistry
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