Please use this identifier to cite or link to this item:
Title: Theoretical study of Cl ‾ RG (rare gas) complexes and transport of Cl‾ through RG (RG = He-Rn)
Authors: Withers, CD
Wright, TG
Viehland, LA
Grossman, L
Kirkpatrick, CC
Lee, EPF
Keywords: Ab initio calculations
Atom-ion reactions
Ion mobility
Negative ions
Potential energy surfaces
Issue Date: 14-Jul-2011
Publisher: American Institute of Physics
Source: Journal of chemical physics, 14 July 2011, v. 135, no. 2, 024312, p. 1-11 How to cite?
Journal: Journal of chemical physics 
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.
ISSN: 1089-7690 (online)
0021-9606 (print)
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
Appears in Collections:Journal/Magazine Article

Files in This Item:
File Description SizeFormat 
Withers_Theoretical_study_complexes.pdf958.78 kBAdobe PDFView/Open
View full-text via PolyU eLinks SFX Query
Show full item record

Page view(s)

Last Week
Last month
Checked on May 1, 2016


Checked on May 1, 2016

Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.