Accession Number : ADA325246

Title :   Chemical Dynamics Studies of Unimolecular Reactions in Energetic Materials.

Descriptive Note : Final technical rept. 1 Aug 92-31 Jul 96,

Corporate Author : OKLAHOMA STATE UNIV STILLWATER DEPT OF CHEMISTRY

Personal Author(s) : Thompson, Donald L.

PDF Url : ADA325246

Report Date : 06 MAR 1997

Pagination or Media Count : 9

Abstract : Research performed over the period August 1, 1992 to July 31, 1996 supported by the U.S. Army Research Office (Grant number; DAAL03-92-G-0358) is described. This research project was concerned with the development of methods and simulations to study the unimolecular reaction dynamics of polyatomic molecules of interest as energetic materials. The research consisted of classical dynamics studies of the fundamental dynamics, mode selectivity, IVR in highly excited polyatomic molecules, and simulations of unimolecular reactions. Much of the effort was devoted to developing an improved potential energy surface to describe the unimolecular dissociation of RDX (hexahydro-1-3-5-trinitro-s-triazine).

Descriptors :   *REACTION KINETICS, *POLYATOMIC MOLECULES, *ENERGETIC PROPERTIES, *RDX, MOLECULAR VIBRATION, DYNAMICS, SURFACES, CHEMICAL REACTIONS, POTENTIAL ENERGY, DISSOCIATION.

Subject Categories : Physical Chemistry
      Ammunition and Explosives

Distribution Statement : APPROVED FOR PUBLIC RELEASE