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Quantum dynamics of the H+D2rarr;D+HD reaction: Comparison with experiment

机译:Quantum dynamics of the H+D2rarr;D+HD reaction: Comparison with experiment

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The Kohn variational principle for the loghyphen;derivative matrix is used to calculate integral cross sections for H+D2(v=0,j=0) to D+HD (vrsquo;=0,1,2, alljrsquo;) at the experimentally accessible collision energies of 0.55 and 1.3 eV. Comparison is made with experimental and theoretical studies in the literature. Product state relative rotational distributions, vibrational branching ratios, and energy partitioning fractions are all in good agreement with the recent experimental results of Rinnen, Kliner, and Zare. Absolute cross sections are compared with the experimental work of Leveneetal. and Johnsonetal. Our results agree very well with their experiments. It is found that the quasiclassical results of Blais and Truhlar compare well with the present exact quantum mechanical predictions in many respects, however, the product rotational distributions are lsquo;lsquo;hotterrsquo;rsquo; than the quantal ones.

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