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A comparison of quantum and quasiclassical statistical models for reactions of electronically excited atoms with molecular hydrogen

AuthorsAoiz, F. Javier ; González-Lezana, Tomás ; Sáez Rábanos, V.
Keywords[PACS] Atom and radical reactions; chain reactions; molecule-molecule reactions
[PACS] Association, addition, insertion, cluster formation
[PACS] Quantum theory of reaction cross section
[PACS] Semiclassical theory of reactions and/or energy transfer
[PACS] Collision theories; trajectory models
[PACS] Potential energy surfaces for chemical reactions
Issue Date4-Sep-2008
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics, 129: 094305 (2008)
AbstractA detailed comparison of statistical models based on the quasiclassical trajectory SQCT and quantum mechanical SQM methods is presented in this work for the C 1 D +H2 , S 1 D +H2 , O 1 D +H2 and N 2 D +H2 insertion reactions. Reaction probabilities, integral ICS and differential DCS cross sections at different levels of product’s state resolution are shown and discussed for these reactions. The agreement is in most cases excellent and indicates that the effect of tunneling through the centrifugal barrier is negligible. However, if there exists a dynamical barrier, as in the case of the N 2 D +H2 reaction, some of the SQM results can be slightly different than those calculated with the SQCT model. The rationale of the observed similarities and discrepancies can be traced back to the specific topologies of the potential energy surfaces for each of the reactions examined. The SQCT model is sensitive enough to show the relatively small inaccuracies resulting from the decoupling inherent to the centrifugal sudden approximation when used in the SQM calculations. In addition, the effect of ignoring the parity conservation is also examined. This effect is in general minor except in particular cases such as the DCS from initial rotational state j=0, which requires, in order to reproduce the sharp forward and backward peaks, the explicit conservation of parity. © 2008 American Institute of Physics
Description12 pags. ; 13 figs.
Publisher version (URL)http://dx.doi.org/10.1063/1.2969812
Appears in Collections:(CFMAC-IFF) Artículos
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