Quantum Stereodynamics for the Two Product Channels of the F + HD Reaction from the Complete Scattering Matrix in the Stereodirected Representation

For the two exit arrangements of the F + HD reaction, the full scattering matrix is obtained by exact quantum dynamics on an accurate potential energy surface. The S matrix is expressed in the stereodirected representation, for the first time, for all channels of a triatomic reaction. We analyze a c...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2009-12, Vol.113 (52), p.14807-14812
Main Authors: Skouteris, D, De Fazio, D, Cavalli, S, Aquilanti, V
Format: Article
Language:English
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Summary:For the two exit arrangements of the F + HD reaction, the full scattering matrix is obtained by exact quantum dynamics on an accurate potential energy surface. The S matrix is expressed in the stereodirected representation, for the first time, for all channels of a triatomic reaction. We analyze a collision energy where the dominant reaction mechanism is direct and a total angular momentum J = 0. It is found that the introduction of steric quantum numbers (correlated in the vector model to the angles measuring directions of approaching reactants and of separating products) provides a sharp description of stereodynamical features for both exit channels.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp904972n