Quantum-mechanical calculations of the collinear rearrangement reaction He + H +2 → HeH + + H at energies up to the dissociation threshold

A quantum-mechanical study has been carried out for a collinear rearrnagement reaction He + H + 2 → HeH + + H both on a diatomics-in-molecules semi-empirical surface and on a fitted ab initio surface. The calculation for the fitted ab initio surface has been carried out with a fine mesh in a broad r...

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Bibliographic Details
Published in:Chemical physics letters 1994-08, Vol.226 (3), p.227-234
Main Authors: Sakimoto, Kazuhiro, Onda, Kunizo
Format: Article
Language:English
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Summary:A quantum-mechanical study has been carried out for a collinear rearrnagement reaction He + H + 2 → HeH + + H both on a diatomics-in-molecules semi-empirical surface and on a fitted ab initio surface. The calculation for the fitted ab initio surface has been carried out with a fine mesh in a broad range of energies up to the dissociation threshold. The reaction probabilities for the H + 2 molecule initially in highly excited vibrational states are also reported.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(94)00737-3