Product state distributions for inelastic and reactive H + D2 collisions as functions of collision energy

Normand C. Blais, Donald G Truhlar

Research output: Contribution to journalArticle

48 Scopus citations

Abstract

We have calculated state-to-state reaction cross sections for two new energies and state-to-state vibrationally inelastic cross sections for four energies for H + D2 collisions on the most accurate available potential energy surface. The dynamics calculations are based on the quasiclassical trajectory quadratic smooth sampling method. We present a detailed analysis of the theoretical inelastic and reaction cross sections and compare the trends in the reactive scattering results to those calculated from Gerrity and Valentini's experiments and extrapolations thereof. The agreement between theory and experiment for the reactive scattering at 0.98-1.3 eV relative translational energy is stupendously good.

Original languageEnglish (US)
Pages (from-to)2201-2206
Number of pages6
JournalThe Journal of chemical physics
Volume83
Issue number5
DOIs
StatePublished - Jan 1 1985

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