Accession Number : ADA321823

Title :   Chemical Dynamics Studies of High Energy Density Materials.

Descriptive Note : Final rept. 13 Aug 92-14 Aug 96,

Corporate Author : OKLAHOMA STATE UNIV STILLWATER

Personal Author(s) : Thompson, Donald L.

PDF Url : ADA321823

Report Date : 20 JAN 1997

Pagination or Media Count : 6

Abstract : The research performed with support by AFOSR (EPSCoR) grant F49620-92-J-0433 (Parent grants: F49620-92-L-0237; F49620-95-1-0310) for the period August 15, 1992 to August 14, 1996 is described. The research objective of this project was to develop theoretical models that can eventually be used for simulations of reactions in solids. The chemical emphasis was on the energetic molecule NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-5-one). We carried out a study of the structure and vibrational spectra of the NTO molecule in the gas and solid phases. This work was done in a collaboration with Professor Charles Wight's experimental group (University of Utah). Ab initio quantum mechanical calculations and measured infrared spectra were used to develop potential energy surfaces (valence force fields) for equilibrium NTO in isolation and in a solid phase.

Descriptors :   *DYNAMICS, *MATERIALS, *HIGH ENERGY, *CHEMICAL REACTIONS, *HIGH DENSITY, MATHEMATICAL MODELS, SIMULATION, MOLECULES, QUANTUM THEORY, ISOLATION, SURFACES, CHEMISTRY, ORGANIC COMPOUNDS, VALENCE, POTENTIAL ENERGY, ENERGETIC PROPERTIES, INFRARED SPECTRA, SOLID PHASES, QUANTUM STATISTICS, VIBRATIONAL SPECTRA.

Subject Categories : Laminates and Composite Materials
      Inorganic Chemistry
      Organic Chemistry
      Miscellaneous Materials

Distribution Statement : APPROVED FOR PUBLIC RELEASE