Quasiclassical trajectory calculations for the reactions F + HCl, F + HBr, and F + HI

Haya Kornweitz, Avigdor Persky

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25 Scopus citations

Abstract

LEPS potential energy surfaces were constructed for the reactions F + HCl, F + HBr, and F + HI so as to reproduce the available experimental kinetic data and data concerning the energy distribution among products as well as possible. Calculations were carried out by the quasiclassical trajectory method. The results are discussed in comparison with available experimental results as well as with results of calculations from other research groups. In general, good agreement with experiment is obtained. This agreement is better than the agreement obtained for the other calculations carried out until now for these reactions.

Original languageEnglish
Pages (from-to)140-145
Number of pages6
JournalJournal of Physical Chemistry A
Volume108
Issue number1
DOIs
StatePublished - 8 Jan 2004

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