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Computational Determination of Heats of Formation of Energetic Compounds

Published online by Cambridge University Press:  10 February 2011

Peter Politzer ,
Jane S. Murray  and
M. Edward Grice
Peter Politzer
Affiliation:
University of New Orleans, Department of Chemistry, New Orleans, Louisiana 70148 USA
Jane S. Murray
Affiliation:
University of New Orleans, Department of Chemistry, New Orleans, Louisiana 70148 USA
M. Edward Grice
Affiliation:
University of New Orleans, Department of Chemistry, New Orleans, Louisiana 70148 USA
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 418: Symposium GG – Decomposition, Combustion, and Detonation Chemistry of Energetic Materials , 1995 , 55
Copyright
Copyright © Materials Research Society 1996

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