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Calculated product state distributions for the H+HI→H2+I reaction at 0.68 and 1.60 eV relative energies

✍ Scribed by Miguel González; Ramón Sayós

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
941 KB
Volume
164
Category
Article
ISSN
0009-2614

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✦ Synopsis

In this work, stimulated by the experiments of Zare and coworkers and Valentini and coworkers, we have performed the first detailed trajectory study on the H + HI+H,+I abstraction reaction using a LEPS surface that, differing from earlier related studies, provides a simultaneous fitting of the saddle points for abstraction and exchange. The rotational distributions, the relative vibrational populations for u' = 1-4, the translational energy distribution, the averaged energies, and the cross section are in quite good accord with experimental data, although the calculation does not reproduce the measured u' = 1 /u' = 0 inversion. These results, when analyzed together with those of the exchange channel (HI +H), allow us to obtain a deeper insight into the shape of the potential energy surface, particularly about the bending potential.

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