Rate coefficients from quantum and quasi-classical cumulative reaction probabilities for the S(1D) H2 reaction
EntityUAM. Departamento de Química Física Aplicada
PublisherAmerican Institute of Physics
10.1063/1.4761894Journal of Chemical Physics 137.16 (2012): 164314
ISSN0021-9606 (print); 1089-7690 (online)
Funded byThe authors acknowledge funding by the Spanish Ministry of Science and Innovation (Grant Nos. CTQ2008-02578 and Consolider Ingenio 2010 CSD2009–00038)
NoteThe 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
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)
Google Scholar:Jambrina, Pablo G. - Aoiz, Francisco Javier - Lara Garrido, Manuel - Menéndez, Marta - Launay, Jean-Michel
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