The D+ + H2 Reaction: Differential and Integral Cross Sections at Low Energy and Rate Constants at Low Temperature

The D+ + H2 reaction is investigated by means of a time independent quantum mechanical (TIQM) and statistical quantum mechanical (SQM) methods. Differential cross sections and product rotational distributions obtained with these two theoretical approaches for collision energies between 1 meV and 0.1...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2014-08, Vol.118 (33), p.6416-6424
Main Authors: González-Lezana, Tomás, Scribano, Yohann, Honvault, Pascal
Format: Article
Language:English
Online Access:Get full text
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Summary:The D+ + H2 reaction is investigated by means of a time independent quantum mechanical (TIQM) and statistical quantum mechanical (SQM) methods. Differential cross sections and product rotational distributions obtained with these two theoretical approaches for collision energies between 1 meV and 0.1 eV are compared to analyze the dynamics of the process. The agreement observed between the TIQM differential cross sections and the SQM predictions as the energy increases revealed the role played by the complex-forming mechanism. The importance of a good description of the asymptotic regions is also investigated by calculating rate constants for the title reaction at low temperature.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp501446y