Chemical Dynamics Studies of Unimolecular Reactions in Energetic Materials.
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).
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 06, 1997
- Accession Number
- ADA325246
Entities
People
- Donald L. Thompson
Organizations
- Oklahoma State University–Stillwater