Chemical Dynamics Studies of High Energy Density Materials.

Abstract

The research performed with support by AFOSR (EPSCoR) grant F49620-92-J-0433 (Parent grants: F49620-92-L-0237; F49620-95-1-0310) for the period August 15, 1992 to August 14, 1996 is described. The research objective of this project was to develop theoretical models that can eventually be used for simulations of reactions in solids. The chemical emphasis was on the energetic molecule NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-5-one). We carried out a study of the structure and vibrational spectra of the NTO molecule in the gas and solid phases. This work was done in a collaboration with Professor Charles Wight's experimental group (University of Utah). Ab initio quantum mechanical calculations and measured infrared spectra were used to develop potential energy surfaces (valence force fields) for equilibrium NTO in isolation and in a solid phase.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Jan 20, 1997
Accession Number
ADA321823

Entities

People

  • Donald L. Thompson

Organizations

  • Oklahoma State University–Stillwater

Tags

Communities of Interest

  • Advanced Electronics
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Kinetics
  • Chemistry
  • Density Functional Theory
  • Energy
  • High Energy
  • Infrared Spectra
  • Materials
  • Molecular Orbital Theory
  • Molecules
  • Phase
  • Potential Energy
  • Simulations
  • Solid Phases
  • Spectra
  • Universities
  • Vibrational Spectra

Fields of Study

  • Physics

Readers

  • Molecular Photonics/Laser Physics
  • Research Science/Academic Research
  • Technical Research and Report Writing.

Technology Areas

  • Quantum Computing