Accession Number:

ADA383076

Title:

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

Descriptive Note:

Technical rept.

Corporate Author:

DEFENCE SCIENCE AND TECHNOLOGY ORGANISATION MELBOURNE (AUSTRALIA)

Personal Author(s):

Report Date:

2000-08-01

Pagination or Media Count:

52.0

Abstract:

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.

Subject Categories:

  • Physical Chemistry
  • Ammunition and Explosives

Distribution Statement:

APPROVED FOR PUBLIC RELEASE