Evaluation of the differential energy distribution of systems of non-thermally activated molecules
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1986
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Abstract
A long standing problem in the field of chemical kinetics has been the evaluation of the differential energy distribution in systems which contain broad energy spectra and are not at thermal equilibrium. In this work, a general numerical method has been developed to determine this distribution. Hot atom chemistry has produced a large body of data appropriate for analysis by this method. Hot atom activation produces highly energetic systems with broad distributions the details of which are generally unknown. A non-thermally activated molecule may undergo pressure dependent deactivation or energy dependent decomposition. It should be possible to use the pressure dependent stabilization/decomposition yields to determine the energy distribution in non-thermal systems. The numerical technique of regularization has been applied to this chemical problem to evaluate this distribution. The resulting method has been tested with a number of simulated distributions and kinetic models. Characterization of optimum parameters for the method and the effects of experimental uncertainties were investigated. Application was then made to several real chemical systems to determine the energy distribution resulting from the primary excitation process. Testing showed the method to be quite effective in reproducing input distributions from simulated data in all test cases. The effect of experimental error proved to be negligible when the error-filled data were first smoothed with a parabolic spline. ...
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Major chemistry