The effect of spin–orbit coupling on the thermal rate constant of the H2				+ Cl → H + HCl reaction

Uwe Manthe; Gabriella Capecchi; Hans-Joachim Werner

doi:10.1039/B409587A

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The effect of spin–orbit coupling on the thermal rate constant of the H₂ + Cl → H + HCl reaction†

Uwe Manthe,*^ab Gabriella Capecchi^cd and Hans-Joachim Werner^c

Author affiliations

* Corresponding authors

^a Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Postfach 100131, Bielefeld, Germany

^b Theoretische Chemie, Technische Universität München, Lichtenbergstr.4, Garching, Germany

^c Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, Stuttgart, Germany

^d Dipartimento di Chimica IFM, Via P. Giuria 5, Torino, Italy

Abstract

Accurate quantum calculations investigating the thermal rate constant of the H₂ + Cl → H + HCl on a new ab initio potential energy surface including spin–orbit coupling are presented. A detailed comparison with previous results based on a non-relativistic potential energy surface is given. The present calculations confirm that spin orbit effects on the thermal rate constant of the title reaction can be described as a shift of the asymptotic potential of the reactants.

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Article information

DOI: https://doi.org/10.1039/B409587A
Article type: Paper
Submitted: 24 Jun 2004
Accepted: 29 Jul 2004
First published: 13 Aug 2004

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Phys. Chem. Chem. Phys., 2004,6, 5026-5030

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The effect of spin–orbit coupling on the thermal rate constant of the H₂ + Cl → H + HCl reaction

U. Manthe, G. Capecchi and H. Werner, Phys. Chem. Chem. Phys., 2004, 6, 5026 DOI: 10.1039/B409587A

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