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Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/5061

Title: Theoretical study of Cl ‾ RG (rare gas) complexes and transport of Cl‾ through RG (RG = He-Rn)
Authors: Withers, Carolyn D.
Wright, Timothy G.
Viehland, Larry A.
Grossman, Leonid
Kirkpatrick, Charles C.
Lee, Edmond P. F.
Subjects: Ab initio calculations
Argon
Atom-ion reactions
Chlorine
Helium
Ion mobility
Krypton
Negative ions
Neon
Potential energy surfaces
Radon
Xenon
Issue Date: 14-Jul-2011
Publisher: American Institute of Physics
Citation: Journal of chemical physics, 14 July 2011, v. 135, no. 2, 024312, p. 1-11.
Abstract: We present a systematic investigation of the accuracy of the various theories and basis sets that can be applied to study the interaction of Cl‾ ions with Ar atoms. It is conclusively shown that gaseous ion mobility can distinguish among theoretical ion-neutral interaction potentials. Based on the conclusions, high-level ab initio potential energy curves are obtained for all of the Cl‾–RG (RG=He–Rn) complexes. Spectroscopic constants have been derived from these potentials and are compared to a range of theoretical and experimental data, to which they generally show good agreement. General trends are discussed in comparison to other halogen-rare gas complexes previously studied. The potentials also have been tested by using them to calculate transport coefficients for Cl‾ moving through a bath of RG atoms.
Description: DOI: 10.1063/1.3598472
Rights: © 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in C. D. Withers et al., J. Chem. Phys. 135, 024312 (2011) and may be found at http://link.aip.org/link/?jcp/135/24312.
Type: Journal/Magazine Article
URI: http://hdl.handle.net/10397/5061
ISSN: 0021-9606 (print)  
1089-7690 (online)
Appears in Collections:ABCT Journal/Magazine Articles

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