Quantum mechanical calculations of collinear reactive collisions at energies above the dissociation threshold: A discrete-variable-representation approach

A time-independent method which does not rely on a close-coupling approach has been developed for quantum mechanical reactive/dissociative collisions of collinear atom–diatom systems. The Schrödinger equation represented in hyperspherical coordinates is solved by means of a discrete variable represe...

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Bibliographic Details
Published in:The Journal of chemical physics 1994-01, Vol.100 (2), p.1171-1178
Main Authors: Sakimoto, Kazuhiro, Onda, Kunizo
Format: Article
Language:English
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Summary:A time-independent method which does not rely on a close-coupling approach has been developed for quantum mechanical reactive/dissociative collisions of collinear atom–diatom systems. The Schrödinger equation represented in hyperspherical coordinates is solved by means of a discrete variable representation. The results for a model H+HD system are compared with those obtained by the time-dependent wave-packet propagation calculation of Leforestier. The present method is powerful for the study of reactive collisions at energies above the dissociation threshold.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.466647