Accession Number : ADA299388

Title :   Theoretical Chemical Dynamics Studies of High Energy Species.

Descriptive Note : Final technical rept. 1 Apr 93-30 Jun 95,

Corporate Author : OKLAHOMA STATE UNIV STILLWATER DEPT OF CHEMISTRY

Personal Author(s) : Thompson, Donald L.

PDF Url : ADA299388

Report Date : 21 AUG 1995

Pagination or Media Count : 12

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

Descriptors :   *DYNAMICS, *HIGH ENERGY, *CHEMICAL REACTIONS, *TUNNELING, SIMULATION, ELECTRONICS, METHODOLOGY, REACTION KINETICS, POLYATOMIC MOLECULES, MOLECULES, ISOLATION, MOLECULAR STRUCTURE, DIFFUSION, ENERGETIC PROPERTIES, TRAJECTORIES, DECOMPOSITION, ATOMIC PROPERTIES, MOLECULAR PROPERTIES, ISOMERIZATION, MATRIX THEORY, RARE GASES, VIBRATIONAL SPECTRA.

Subject Categories : Physical Chemistry
      Inorganic Chemistry
      Electrical and Electronic Equipment
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE