Collision theory thermal rate constants for H + H2 reactions on the SLTH potential surface

William C. Gardiner*, Raphael D. Levine

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Rate constants for the reactions H + D2 → HD + D and D + H2 → HD + D were computed from collision theory using an excitation function derived assuming that reaction proceeds vibrationally adiabatically on the SLTH potential surface at fixed approach angles with reaction probability described by the line-of-centers model and an angle-dependent barrier. Most of the experimentally observed steric factor is accounted for by the excitation function of this model. The computed increase of activation energy with temperature can be understood as the consequence of opening up the cone of acceptance for the incoming atom with increasing relative translational energy.

Original languageEnglish
Pages (from-to)1-9
Number of pages9
JournalChemical Physics
Volume111
Issue number1
DOIs
StatePublished - 1 Jan 1987

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