Overview of Molecular Modelling and Ab initio Molecular Orbital Methods Suitable for Use with Energetic Materials

Abstract

This is a review of molecular modelling techniques which may be applied to studies of energetic materials. It focuses on ab initio (first-principles') molecular orbital calculations, since these methods offer the greatest accuracy. Since ab initio calculations are very computer-intensive, approximate MO methods are also discussed, which offer reasonably accurate predictions with reduced calculation times. These approximate methods include density functional theory and layered' techniques which combine different levels of theoretical sophistication into one calculation.

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Document Details

Document Type
Technical Report
Publication Date
Sep 01, 2000
Accession Number
ADA384396

Entities

People

  • A. White
  • H. Dorsett

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Angular Momentum
  • Chemical Bonds
  • Chemical Properties
  • Chemical Reactions
  • Chemical Synthesis
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Density Functional Theory
  • Electronic Structure Methods
  • Electrons
  • First Principles Calculations
  • Insensitive Explosives
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Molecular Orbital Theory
  • Nitrogen Oxides

Readers

  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Space