Accession Number : ADA140736
Title : Prediction of Thermal Rate Constants for Combustion Reaction.
Descriptive Note : Final rept. 9 Mar 81-8 Mar 84,
Corporate Author : CHEMICAL DYNAMICS CORP COLUMBUS OH
Personal Author(s) : Garrett,B C
PDF Url : ADA140736
Report Date : Jan 1984
Pagination or Media Count : 12
Abstract : The goal of the research carried out on this contract is the development of theoretical methods which will aid in the interpretation and modeling of gas-phase combustion processes. The methods are based upon variational transition state theory (VTST), which has been shown to be an efficient method of computing accurate rate constants for gas-phase reactions. The study of gas-phase reactions is an important step toward understanding complicated mechanisms of the combustion of energetic materials. Also, gas-phase rate data are needed as input for models of these combustion mechanisms. The limitations in the accuracy of VTST arise from (1) a breakdown of the fundamental dynamical assumption of TST, (2) the ad hoc manner in which quantum mechanical effects are included in VTST, (3) the approximate methods for including anharmonic effects, and (4) inaccuracies in the potential energy surface information used as input into the theory. The major part of the research on this contract has included extension of the methods to surmount these limitations, validation of the new methods by testing them against accurate quantum mechanical methods on model collinear reactions, and extension of the methods to treat realistic reactions involving polyatomic molecules.
Descriptors : *Chemical reactions, *Reaction kinetics, *Vapor phases, *Combustion, Transitions, Theory, Polyatomic molecules, Molecular states, Mathematical models, Variations, Energetic properties, Materials, Thermochemistry, Constants, Quantum theory, Trajectories, Tunneling, Adiabatic conditions, Surfaces, Potential energy, Statistical analysis, Harmonics
Subject Categories : Atomic and Molecular Physics and Spectroscopy
Quantum Theory and Relativity
Combustion and Ignition
Distribution Statement : APPROVED FOR PUBLIC RELEASE