The zero total angular momentum (J=0) S matrix elements, calculated using a time independent method for the Li+HF reaction, have been matrix transformed to the stereodirected and Gauss Legendre discrete variable representations. Although the results in the two representations are (as expected) quantitatively different with respect to the angular selectivity and specificity of the reactive process, the qualitative similarity has allowed us to draw for the first time conclusions with respect to some characteristics of the potential energy surface.

Quantum mechanical study of the correlation of attack and recoil angles for the Li+HF reaction: Stereodirected versus discrete variable representations

SKOUTERIS, Dimitrios;
2007

Abstract

The zero total angular momentum (J=0) S matrix elements, calculated using a time independent method for the Li+HF reaction, have been matrix transformed to the stereodirected and Gauss Legendre discrete variable representations. Although the results in the two representations are (as expected) quantitatively different with respect to the angular selectivity and specificity of the reactive process, the qualitative similarity has allowed us to draw for the first time conclusions with respect to some characteristics of the potential energy surface.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/14546
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