Computational Determination of Heats of Formation of Energetic Compounds.

Abstract

A recently-developed density functional procedure for computing gas phase heats of formation is briefly described and results for several categories of energetic compounds are summarized and discussed. Liquid and solid phase values can be obtained by combining the gas phase data with heats of vaporization and sublimation estimated by means of other relationships. Some observed functional group effects upon heats of formation are noted. jg p1

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Document Details

Document Type
Technical Report
Publication Date
Jan 25, 1996
Accession Number
ADA303857

Entities

People

  • Jane S. Murray
  • M. Edward Grice
  • Peter Politzer

Organizations

  • University of New Orleans

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemistry
  • Energetic Materials
  • Energy
  • Explosives
  • Heat Energy
  • Heat Of Formation
  • Materials
  • Military Research
  • New York
  • Nitrogen
  • Nitrogen Compounds
  • Phase
  • Propellants
  • Solid Phases
  • Specific Impulse
  • Sublimation
  • Vaporization

Fields of Study

  • Chemistry

Readers

  • Combustion science or combustion engineering.
  • Systems Analysis and Design