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

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 110; no. 16; pp. 5289 - 5294
• Main Authors: Skouteris, Dimitris, Laganà, Antonio
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 27-04-2006
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp054330n

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.