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

✍ Scribed by Kazuhiro Sakimoto; Kunizo Onda

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 553 KB
Volume: 226
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00737-3

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✦ Synopsis

A quantum-mechanical study has been carried out for a collinear rearrangement reaction He+ Hz -+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 tine mesh in a broad range of energies up to the dissociation threshold. The reaction probabilities for the Hz molecule initially in highly excited vibrational states are also reported.

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