The D+H2( v =1, j )→HD( v ′, j ′)+H reaction. A detailed quasiclassical trajectory study

Thorough quasiclassical trajectory (QCT) calculations have been carried out for the D+H2(v=1,j) exchange reaction. These calculations include integral and differential cross sections, rate constants, reaction probabilities as a function of total energy, opacity functions, and distributions of intern...

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Bibliographic Details
Published in:The Journal of chemical physics 1994-02, Vol.100 (4), p.2789-2799
Main Authors: Aoiz, F. J., Buchenau, H. K., Herrero, V. J., Rábanos, V. Sáez
Format: Article
Language:English
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Summary:Thorough quasiclassical trajectory (QCT) calculations have been carried out for the D+H2(v=1,j) exchange reaction. These calculations include integral and differential cross sections, rate constants, reaction probabilities as a function of total energy, opacity functions, and distributions of internal states of the HD product in the range of collision energies from the reaction threshold to 1.5 eV and initial j values from 0 to 12. An overall good agreement with some discrepancies is found between the present QCT results and those from experiments and accurate quantum-mechanical calculations.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.466473