[en] During the past year the research under the contract has evolved along several lines consistent with the goal of achieving a better understanding of the interaction of molecules. First, was developed appropriate theoretical collision techniques and then implementation for practical systems of interest. This activity emphasized the determination of key physical factors controlling inelastic collision behavior. Also new methods were developed for inverting experimental relaxation data to yield detailed state-to-state rate constants. In addition a new effort was undertaken to develop efficient sensitivity analysis techniques for probing parameter dependencies in chemical kinetics systems. In summary, research on the following topics was pursued: physical analysis of atom-symmetric top collisions, vibration-rotation inelastic collisions in the CO-He System, collisional excitation of interstellar molecules: H₂, sensitivity analysis in quantum dynamics, correlation of relaxation data: application to (A¹Sigma/sub u/)Na₂*-Xe, vibrational-rotational relaxation from high vibrational state, in He-HD, the Green's function method of sensitivity analysis in chemical kinetics, and the classical path approximation in time-dependent quantum collision theory. The essence of these various activities is described in the body of this report. The publications resulting from this research contain further detailed information, and these papers are listed at the end of the report

[en] Research was carried out in the general areas of collision dynamics and chemical kinetics. Research on the following topics was pursued: computational kinetics and sensitivity analysis of hydrogen-oxygen combustion; chemical kinetic functional sensitivity analysis, elementary sensitivities; the selective preparation of excited vibrational states using the stimulated resonance raman effect; an exactly soluble many channel scattering model; further developments and applications of sensitivity analysis to collisional energy transfer; sensitivity analysis of rotational energy transfer processes to the intermolecular potential; a review of vibrational rotational collision processes; sensitivity analysis of differential cross sections to the intermolecular potential; and a non-local formulation of inelastic scattering as a basis for practical approximations

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[en] Research to develop and evaluate various techniques for the calculation of rotational and vibrational inelastic molecular collisions is described. Effective Hamiltonian theory and decomposition methods for calculating collisional information are described. 3 figures, 18 references

[en] The enclosed Progress Report covers 2 1/2 years under the Department of Energy contract number-sign DE-FG02-86ER13480-A0001. During this period of time, a number of closely interrelated topics were pursued in the general area of molecular dynamics and chemical kinetics. One prevailing theme of this research has concerned studies to reveal the interrelationship between input-output information at various levels of dynamics and kinetics. Exploration of this basic issue has lead to the author continuing development and implementation of sensitivity analysis techniques. The theoretical tools involved have been illustrated for numerous chemical/physical systems revealing a number of interesting and, in some cases, unusual relations between laboratory observables and underlying fundamental input information. The research summary below consists of abstracts from papers and manuscripts that were supported under this contract. 27 refs

[en] During the past year the research under the contract has evolved along several lines consistent with a goal of achieving a better understanding of the interaction of molecules. First, appropriate theoretical collision techniques were developed and implemented for practical systems of interest. This activity emphasized the determination of key physical factors controlling inelastic collision behavior. Besides these efforts also initial work was carried out in new areas, principally chemical kinetic sensitivity analysis and the inversion of experimental relaxation data. A list of publications is included

[en] During the past year, progress was achieved on several projects under this contract. Research was carried out in the general areas of collision dynamics and chemical kinetics. In summary, research on the following topics was pursued. (I) a new multiple (mass ratio) scale analysis of atom-diatom collisions; (II) exact scattering solutions in an Energy Sudden (ES) representation; (III) rotational relaxation rates in HF and Ar-HF from the direct inversion of pressure broadened linewidths; (IV) chemical sensitivity analysis theory with applications to molecular dynamics and kinetics; (V) derived sensitivity densities in chemical kinetics: a new computational approach with applications; (VI) feature sensitivity analysis in chemical kinetics; and (VII) application of moments to the general linear multicomponent reaction-diffusion equation. This work is briefly reviewed

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