The effect of a conical intersection on cross sections for collision-induced dissociation
- 15 November 1988
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 89 (10) , 6204-6208
- https://doi.org/10.1063/1.455437
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 1Σ+g)→H3(1 2A’)→H3(2 2!iA’) →H +H2(b 3Σ+u) →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.Keywords
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