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Cumulative reaction probabilities and transition state properties: A study of the F+ H2 reaction and its deuterated isotopic variants

AuthorsAoiz, F. Javier ; Herrero, Víctor J. ; Sáez-Rábanos, V.
Issue Date14-Jul-2008
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 129: 024305 (2008)
AbstractA comparative quantum mechanical (QM) and quasiclassical trajectory (QCT) study of the cumulative reaction probabilities (CRPs) is presented in this work for the F+ H2 reaction and its isotopic variants for low values of the total angular momentum J. The agreement between the two sets of calculations is very good with the exception of some features whose origin is genuinely QM. The agreement also extends to the CRP resolved in the helicity quantum number k. The most remarkable feature is the steplike structure, which becomes clearly distinct when the CRPs are resolved in odd and even rotational states j. The analysis of these steps shows that each successive increment is due to the opening of the consecutive rovibrational states of the H2 or D2 molecule, which, in this case, nearly coincide with those of the transition state. Moreover, the height of each step reflects the number of helicity states compatible with a given J and j values, thus indicating that the various helicity states for a specific j have basically the same contribution to the CRPs at a given total energy. As a consequence, the dependence with k of the reactivity is practically negligible, suggesting very small steric restrictions for any possible orientation of the reactants. This behavior is in marked contrast to that found in the D+ H2 reaction, wherein a strong k dependence was found in the threshold and magnitude of the CRP. The advantages of a combined QCT and QM approaches to the study of CRPs are emphasized in this work. © 2008 American Institute of Physics.
Description9 pags., 9 figs.
Publisher version (URL)http://dx.doi.org/10.1063/1.2952672
Identifiersdoi: 10.1063/1.2952672
issn: 0021-9606
Appears in Collections:(CFMAC-IEM) Artículos
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