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>An improved quasiclassical trajectory method for state to state reactive scattering cross sections and rate constants
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An improved quasiclassical trajectory method for state to state reactive scattering cross sections and rate constants
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机译：An improved quasiclassical trajectory method for state to state reactive scattering cross sections and rate constants
A systematic scheme is developed for the incorporation into quasiclassical trajectory (QCT) methodology of recent advances in the understanding of vibrationally adiabatic barriers in collinear atom + diatom reactions. The resulting hybrid QCT method centers on a definite set of rules for optimally combining the results of forward and reverse trajectory calculations. It is argued, and demonstrated by practical examples, that the hybrid method will give a more consistently reliable account of the threshold behavior of collinear reaction cross sections than the conventional QCT method. Extension of the method to the three dimensional F+H2reaction gives similarly encouraging results, both for state to state reaction cross sections and for rate constants.
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