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, FM Ma, NL Tsang, CW |
Issue Date: | 22-Apr-2001 | Source: | 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. | Keywords: | Alkali metal compounds Heat of reaction Ionisation potential Proton affinity Electron affinity |
Publisher: | American Institute of Physics | Journal: | Journal of chemical physics | ISSN: | 0021-9606 | EISSN: | 1089-7690 | 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. |
Appears in Collections: | Journal/Magazine Article |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Siu_Alkali_metal_cation.pdf | 700.43 kB | Adobe PDF | View/Open |
Page views
110
Last Week
1
1
Last month
Citations as of Oct 1, 2023
Downloads
207
Citations as of Oct 1, 2023
SCOPUSTM
Citations
46
Last Week
0
0
Last month
0
0
Citations as of Sep 28, 2023
WEB OF SCIENCETM
Citations
43
Last Week
0
0
Last month
0
0
Citations as of Sep 28, 2023

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