Accession Number:

ADA275607

Title:

Chemical Dynamics Studies of Reactions in Energetic Materials

Descriptive Note:

Final rept. 1989-1993

Corporate Author:

OKLAHOMA STATE UNIV STILLWATER DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1993-12-15

Pagination or Media Count:

19.0

Abstract:

We have carried out a research program to investigate the chemical dynamics of unimolecular reactions in large polyatomic molecules. The purpose of the studies is an improved understanding of the fundamental behavior of highly excited, reactive molecules, with an emphasis on energetic materials. We have made some significant progress in extending theoretical chemical dynamics calculations to reactions in large molecules, as illustrated by our explicit, full-dimensional classical dynamics study of the unimolecular decomposition of RDX. Leading up to this study of RDX, we performed a long series of dynamics calculations2-30 for a variety of molecules to determine the important factors for accurately simulating processes in polyatomic molecules.

Subject Categories:

  • Organic Chemistry
  • Physical Chemistry
  • Ammunition and Explosives
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE