The zero total angular momentum (J = 0) S matrix elements, calculated using a time-dependent wave packet method for the Cl (2P) + H2 reaction on two different potential energy surfaces, 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 Cl + H2 reaction using the stereodirected and discrete variable representations on two potential energy surfaces

Skouteris, Dimitrios
2006

Abstract

The zero total angular momentum (J = 0) S matrix elements, calculated using a time-dependent wave packet method for the Cl (2P) + H2 reaction on two different potential energy surfaces, 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.
2006
Settore CHIM/02 - Chimica Fisica
Molecular-beam experiments; wave-packet; s-matrix; dynamics; stereodynamics; dependence; states; approximation; alignment; system; chlorine compounds; correlation theory; potential energy; stereochemistry; surface chemistry
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/13626
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