Time dependent quantum dynamics study of the O+ + H2(v=0,j=0) -> OH+ + H ion-molecule reaction and isotopic variants (D2, HD).
- Martínez, R. 3
- Sierra, J.D. 3
- Gray, S.K. 1
- González, M. 2
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1
Argonne National Laboratory
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2
Universitat de Barcelona
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3
Universidad de La Rioja
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ISSN: 0021-9606
Ano de publicación: 2006
Volume: 125
Número: 16
Páxinas: 1-7
Tipo: Artigo
beta Ver similares en nube de resultadosOutras publicacións en: Journal of Chemical Physics
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Resumo
The time dependent real wave packet method using the helicity decoupling approximation was used to calculate the cross section evolution with collision energy (excitation function) of the O+ + H2 (v=0,j=0) →O H+ +H reaction and its isotopic variants with D2 and HD, using the best available ab initio analytical potential energy surface. The comparison of the calculated excitation functions with exact quantum results and experimental data showed that the present quantum dynamics approach is a very useful tool for the study of the selected and related systems, in a quite wide collision energy interval (approximately 0.0-1.1 eV), involving a much lower computational cost than the quantum exact methods and without a significant loss of accuracy in the cross sections.© 2006 American Institute of Physics.