Methods for Using Ab Initio Potential Energy Surfaces in Studies of Gas-Phase Reactions of Energetic Molecules

Abstract

The focus of this research was to apply efficient methods for using ab initio potential energy surfaces (PESs) computed with high levels of quantum chemistry theory to predict chemical reaction properties of energetic molecules. The project has provided results of direct relevance to understanding the chemistry of energetic materials, particularly, 1,3,3-trinitroazetidine (TNAZ) decomposition.

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Document Details

Document Type
Technical Report
Publication Date
Aug 20, 2014
Accession Number
ADA610728

Entities

People

  • Donald L. Thompson

Organizations

  • University of Missouri

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Agreements
  • Chemical Reaction Properties
  • Chemical Reactions
  • Chemistry
  • Decomposition
  • Density Functional Theory
  • Department Of Defense
  • Energetic Materials
  • Energy
  • Engineering
  • Geometry
  • Mathematics
  • Optimization
  • Potential Energy
  • Quantum Chemistry
  • Students

Fields of Study

  • Chemistry

Readers

  • Quantum Chemistry

Technology Areas

  • Quantum Computing