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

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.

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Document Details

Document Type
Technical Report
Publication Date
Aug 01, 2000
Accession Number
ADA383076

Entities

People

  • A. White
  • F. J. Zerilli
  • H. D. Jones

Organizations

  • Defence Science and Technology Group

Tags

Communities of Interest

  • Counter IED
  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Chemical Reactions
  • Chemistry
  • Decomposition
  • Energetic Materials
  • Equations
  • Equations Of State
  • Explosives
  • First Principles Calculations
  • Geometry
  • High Pressure
  • Ideal Gas Law
  • Insensitive Explosives
  • Materials Laboratories
  • Materials Science
  • Propellants
  • Propulsion Systems
  • Surface Warfare

Fields of Study

  • Chemistry
  • Physics

Readers

  • Calculus or Mathematical Analysis
  • Quantum Chemistry