Analysis of the H + D2 reaction mechanism through consideration of the intrinsic reactant polarisation

J. Aldegunde; J. M. Alvariño; B. K. Kendrick; V. Sáez Rábanos; M. P. de Miranda; F. J. Aoiz

doi:10.1039/B609363A

Analysis of the H + D₂ reaction mechanism through consideration of the intrinsic reactant polarisation†

J. Aldegunde,^a J. M. Alvariño,^a B. K. Kendrick,^b V. Sáez Rábanos,^c M. P. de Miranda*^d and F. J. Aoiz ‡^ef

* Corresponding authors

^a Grupo de Dinámica Molecular, Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Salamanca, 37008 Salamanca, Spain

^b Theoretical Division (T-12, MS-B268), Los Alamos National Laboratory, Los Alamos, New Mexico, USA

^c Departamento de Química y Bioquímica, Escuela Técnica Superior de Ingenieros de Montes, Universidad Politécnica de Madrid, Madrid, Spain

^d School of Chemistry, University of Leeds, Leeds, UK
E-mail: m.miranda@leeds.ac.uk

^e Departamento de Química física, Facultad de Química, Universidad Complutense, Madrid, Spain

^f Department of Chemistry, Oxford University, South Parks Road, Oxford, UK

Abstract

The effect of reactant polarisation on the dynamics of the title reaction at collision energies up to 1.6 eV is analysed in depth. The analysis takes advantage of two novel theoretical concepts: intrinsic reaction properties and stereodynamical portraits. Exact quantum methods are used to determine the polarisation moments that quantify the intrinsic reactant polarisation at various levels of detail, including or not product state and/or scattering angle resolution. The data is then examined with the aid of stereodynamical portraits, which facilitate the rationalisation of the stereochemical effects that are relevant for the reaction dynamics. This allows for detailed characterisations of the so-called direct and delayed reaction mechanisms.

Article information

https://doi.org/10.1039/B609363A

Article type

Paper

Submitted

03 Jul 2006

Accepted

13 Sep 2006

First published

28 Sep 2006

Download Citation

Phys. Chem. Chem. Phys., 2006,8, 4881-4896

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Analysis of the H + D₂ reaction mechanism through consideration of the intrinsic reactant polarisation

J. Aldegunde, J. M. Alvariño, B. K. Kendrick, V. Sáez Rábanos, M. P. de Miranda and F. J. Aoiz, Phys. Chem. Chem. Phys., 2006, 8, 4881 DOI: 10.1039/B609363A

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