Quasiclassical trajectory calculation of the state-specified differential cross sections and opacity functions for F+H2→HF(v′)+H

Normand C. Blais, Donald G Truhlar

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

We report well-converged quasiclassical trajectory calculations of the state-specified differential cross sections dσ/dΩ(ν′) and opacity functions P(b, ν′) for F+H2→FH(ν′)+H, where the final vibrational quantum numbers ν′ are assigned by the histogram method and P(b, ν′) is the probability of reaction into a specified ν′ level at initial impact parameter b. The differential cross sections are calculated by the Legendre moment method using stratified sampling. At a relative translational energy of 0.233 eV, all dσ/dΩ(ν′) are backwards peaked, and P(b,ν′=2) and P(b,ν′=3) both peak at b=0. This provides confirmatory evidence that the sideways scattering and high-b maximum in P(b, ν′) that have been observed in previous calculations by Redmon and Wyatt and by Jellinek, Baer, and Kouri are indeed quantal effects.

Original languageEnglish (US)
Pages (from-to)4490-4492
Number of pages3
JournalThe Journal of chemical physics
Volume76
Issue number9
DOIs
StatePublished - Jan 1 1982

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