Ab-initio analytical potential energy surface and quasiclassical trajectory study of the O+(4S) + H2 (X1Sigma+g) --> OH+(X 3Sigma-) + H (2S) reaction
- Martínez, R. 1
- Millán, J. 1
- González, M. 2
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1
Universidad de La Rioja
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2
Universitat de Barcelona
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ISSN: 0021-9606
Año de publicación: 2004
Volumen: 120
Número: 10
Páginas: 4705-4714
Tipo: Artículo
Otras publicaciones en: Journal of Chemical Physics
Resumen
An analytical representation for the potential energy surface of the O +(4S)+ H2(X1∑+ g system was developed. The quasiclassical trajectory method was used for rate constant calculations for this reaction and its isotopic variants. The degree of validity of a widely used simple capture model was analyzed. The results show that the potential energy surface appears to be suitable for kinetics and dynamics studies.