Dynamics of H + HeH + ( v = 0, j = 0) → H 2 + + He: Insight on the Possible Complex-Forming Behavior of the Reaction.

Autor: González-Lezana T; Instituto de Física Fundamental, C.S.I.C. , Serrano 123 , Madrid 28006 , Spain., Bossion D; Laboratoire Univers et Particules de Montpellier, UMR-CNRS 5299 , Université de Montpellier , 34095 Montpellier Cedex , France., Scribano Y; Laboratoire Univers et Particules de Montpellier, UMR-CNRS 5299 , Université de Montpellier , 34095 Montpellier Cedex , France., Bhowmick S; Computation-based Science and Technology Research Center , The Cyprus Institute , 20 Konstantinou Kavafi Street , Nicosia 2121 , Cyprus., Suleimanov YV; Computation-based Science and Technology Research Center , The Cyprus Institute , 20 Konstantinou Kavafi Street , Nicosia 2121 , Cyprus.
Jazyk: angličtina
Zdroj: The journal of physical chemistry. A [J Phys Chem A] 2019 Dec 12; Vol. 123 (49), pp. 10480-10489. Date of Electronic Publication: 2019 Nov 27.
DOI: 10.1021/acs.jpca.9b06122
Abstrakt: The H + HeH + → He + H 2 + reaction has been studied by means of a combination of theoretical approaches: a statistical quantum method (SQM), ring polymer molecular dynamics (RPMD), and the quasiclassical trajectory (QCT) method. Cross sections and rate constants have been calculated in an attempt to investigate the dynamics of the process. The comparison with previous calculations and experimental results reveals that despite the fact that statistical predictions seem to reproduce some of the overall observed features, the analysis at a more detailed state-to-state level shows noticeable deviations from a complex-forming dynamics. We find some differences in cross sections and rate constants obtained in the QCT calculation with a Gaussian binning procedure with respect to previous works in which the standard histogram binning was employed.
Databáze: MEDLINE
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