Influence of van der Waals wells on the quantum scattering dynamics of the Cl(2P) + HCl!ClH + Cl(2P) reaction

Hankel, Marlies, Connor, J. N. L. and Schatz, George C. (2005) Influence of van der Waals wells on the quantum scattering dynamics of the Cl(2P) + HCl!ClH + Cl(2P) reaction. Chemical Physics, 308 3: 225-236. doi:10.1016/j.chemphys.2004.03.026


Author Hankel, Marlies
Connor, J. N. L.
Schatz, George C.
Title Influence of van der Waals wells on the quantum scattering dynamics of the Cl(2P) + HCl!ClH + Cl(2P) reaction
Formatted title
Influence of van der Waals wells on the quantum scattering dynamics of the Cl(2P) + HCl → ClH + Cl(2P) reaction
Journal name Chemical Physics   Check publisher's open access policy
ISSN 0301-0104
1873-4421
Publication date 2005-01-31
Year available 2004
Sub-type Article (original research)
DOI 10.1016/j.chemphys.2004.03.026
Volume 308
Issue 3
Start page 225
End page 236
Total pages 12
Place of publication Amsterdam, Netherlands
Publisher Elsevier B.V.
Language eng
Subject 0306 Physical Chemistry (incl. Structural)
Abstract We investigate the influence of van der Waals wells on the quantum scattering dynamics of the Cl + HCl → ClH + Cl reaction in which the three electronic states that correlate asymptotically to the ground state of Cl(2P) + HCl(1Σ+) are included in the dynamical calculations. The short range region of the potential energy surfaces is taken from recent restricted open-shell coupled-cluster singles doubles with perturbative triples and multireference configuration-interaction ab initio computations of Dobbyn et al. [Phys. Chem. Chem. Phys. 1 (1999) 957], as refined by Whiteley et al. [Phys. Chem. Chem. Phys. 2 (2000) 549]. The long range van der Waals region of the potential surfaces is derived from multisurface empirical potentials due to Dubernet and Hutson [J. Phys. Chem. 98 (1994) 5844]. We manipulate the van der Waals portions of the global potential surfaces by scaling the interaction of the Cl quadrupole with the HCl multipoles. This results in van der Waals wells that are either deeper or shallower than the unscaled reference case. Spin–orbit coupling is included using a spin–orbit parameter that is assumed to be independent of nuclear geometry, and Coriolis interactions are calculated accurately. Reactive scattering calculations have been performed for total angular momentum quantum number, J=1/2, using a hyperspherical-coordinate coupled-channel method in full dimensionality. We investigate how the cumulative reaction probability and the fine-structure-resolved cumulative reaction probabilities are influenced by variations in the van der Waals wells. 2004 Elsevier B.V. All rights reserved.
Keyword van der Waals wells
Quantum scattering dynamics
Coriolis interactions
Q-Index Code C1
Additional Notes March 2004 Available online 30 April 2004

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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