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|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.
Kirkpatrick, Charles C.
Lee, Edmond P. F.
|Subjects:||Ab initio calculations|
Potential energy surfaces
|Publisher:||American Institute of Physics|
|Source:||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.|
|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.|
|Appears in Collections:||ABCT Journal/Magazine Articles|
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