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Rate coefficients from quantum and quasi-classical cumulative reaction probabilities for the S(1D) H2 reaction

Author
Jambrina, Pablo G.; Aoiz, Francisco Javier; Lara Garrido, Manueluntranslated; Menéndez, Marta; Launay, Jean-Michel
Entity
UAM. Departamento de Química Física Aplicada
Publisher
American Institute of Physics
Date
2012-10-28
Citation
10.1063/1.4761894
Journal of Chemical Physics 137.16 (2012): 164314
 
 
 
ISSN
0021-9606 (print); 1089-7690 (online)
DOI
10.1063/1.4761894
Funded by
The authors acknowledge funding by the Spanish Ministry of Science and Innovation (Grant Nos. CTQ2008-02578 and Consolider Ingenio 2010 CSD2009–00038)
Editor's Version
http://dx.doi.org/10.1063/1.4761894
Subjects
Química
URI
http://hdl.handle.net/10486/664525
Note
The following article appeared in Journal of Chemical Physics 137.16 (2012): 164314 and may be found at http://scitation.aip.org/content/aip/journal/jcp/137/16/10.1063/1.4761894
Rights
© 2012 American Institute of Physics

Abstract

Cumulative reaction probabilities (CRPs) at various total angular momenta have been calculated for the barrierless reaction S(1D)+H2 → SH + H at total energies up to 1.2 eV using three different theoretical approaches: time-independent quantum mechanics (QM), quasiclassical trajectories (QCT), and statistical quasiclassical trajectories (SQCT). The calculations have been carried out on the widely used potential energy surface (PES) by Ho [J. Chem. Phys. 116, 4124 (2002)10.1063/1.1431280] as well as on the recent PES developed by Song [J. Phys. Chem. A 113, 9213 (2009)]. The results show that the differences between these two PES are relatively minor and mostly related to the different topologies of the well. In addition, the agreement between the three theoretical methodologies is good, even for the highest total angular momenta and energies. In particular, the good accordance between the CRPs obtained with dynamical methods (QM and QCT) and the statistical model (SQCT) indicates that the reaction can be considered statistical in the whole range of energies in contrast with the findings for other prototypical barrierless reactions. In addition, total CRPs and rate coefficients in the range of 20-1000 K have been calculated using the QCT and SQCT methods and have been found somewhat smaller than the experimental total removal rates of S(1D)
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Google™ Scholar:Jambrina, Pablo G. - Aoiz, Francisco Javier - Lara Garrido, Manuel - Menéndez, Marta - Launay, Jean-Michel

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  • Producción científica en acceso abierto de la UAM [16606]

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All the documents from Biblos-e Archivo are protected by copyrights. Some rights reserved.
Universidad Autónoma de Madrid. Biblioteca
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