The effect of a conical intersection on cross sections for collision-induced dissociation

Normand C. Blais, Donald G. Truhlar, C. Alden Mead

Research output: Contribution to journalArticlepeer-review

100 Scopus citations

Abstract

The cross section for H + H2(v, j) → 3H, where v and j denote selected vibrational and rotational quantum numbers, is calculated by the quasiclassical trajectory method, using trajectory surface hopping to include the effect of the first excited electronic state which has a conical intersection with the ground state. The excited electronic state allows for collision-induced dissociation by the process H + H2(X 1Σg+) → H3(1 2A′) → H3(2 2A′) → H + H2(b 3Σu+) → 3H, where the various transitions all occur in the course of a single collision. This new surface hopping mechanism increases the cross sections and rate constants for production of unbound states by 2%-44% for the conditions examined.

Original languageEnglish (US)
Pages (from-to)6204-6208
Number of pages5
JournalThe Journal of chemical physics
Volume89
Issue number10
DOIs
StatePublished - Jan 1 1988

Fingerprint Dive into the research topics of 'The effect of a conical intersection on cross sections for collision-induced dissociation'. Together they form a unique fingerprint.

Cite this