Theoretical Chemical Dynamics Studies of High Energy Species.
Abstract
The research performed with support by AFOSR grant F49620-93-1-0237 for the period April 1, 1993 to June 30, 1995 is described. We developed theoretical methods and carried out calculations for multidimensional tunneling in polyatomic molecules, electronically nonadiabatic processes, unimolecular decomposition reactions, reactions in matrix-isolated molecules, and atomic diffusion in matrices; and we have made a study of the effects of introducing various constraints on the zero-point energy in classical trajectory simulations. In a collaboration with Professor Charles Wight's experimental group (University of Utah) we carried out a study of structure and vibrational spectra of the energetic molecule NTO (5-nitro-2,4-dihydro- 3H-1,2,4-triazol-5-one). The goal of this grant was to develop methods and to study fundamental processes of interest in many-atom systems which can potentially yield large amounts of energy upon reaction. jg p.4
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 21, 1995
- Accession Number
- ADA299388
Entities
People
- Donald L. Thompson
Organizations
- Oklahoma State University–Stillwater