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Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/5053

Title: Alkali metal cation-ligand affinities: basis set superposition correction for the Gaussian protocols
Authors: Siu, F. M.
Ma, N. L.
Tsang, Chun-wai
Subjects: Alkali metal compounds
Heat of reaction
Ionisation potential
Proton affinity
Electron affinity
Issue Date: 22-Apr-2001
Publisher: American Institute of Physics
Citation: Journal of chemical physics, 22 Apr. 2001, v. 114, no. 16, p. 7045-7051.
Abstract: The effect of basis set superposition error (BSSE) on Gaussian-2 and Gaussian-3 calculated alkali metal cation-ligand affinities has been studied. For these systems, we found that the standard Boys–Bernadi full counterpoise (CP) method often leads to correction terms that are physically incorrect. This problem may be rectified by using the geometry corrected counterpoise (GCP) method. The relationship between CP, GCP corrections, and deformation energy is discussed. In order to yield good agreement with existing experimental Li⁺ and Na⁺ ligand affinities, we recommend the adoption of either the G3 (with GCP correction) or the G2(MP2,SVP)-FC (without GCP correction) protocols. In the case of K⁺, the GCP correction is of negligible magnitude, and hence GCP corrections may be omitted in the G2(MP2,SVP)-ASC affinity calculations for these complexes.
Description: DOI: 10.1063/1.1360196
Rights: © 2001 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 F. M. Siu, N. L. Ma & C. W. Tsang, J. Chem. Phys. 114, 7045 (2001) and may be found at http://link.aip.org/link/?jcp/114/7045.
Type: Journal/Magazine Article
URI: http://hdl.handle.net/10397/5053
ISSN: 0021-9606 (print)  
1089-7690 (online)
Appears in Collections:ABCT Journal/Magazine Articles

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