Cavitation contribution to the free energy of solvation. Comparison of different formalisms in the context of MST calculations

Authors
Colominas, C Luque, FJ Teixido, J Orozco, M
Citation
C. Colominas et al., Cavitation contribution to the free energy of solvation. Comparison of different formalisms in the context of MST calculations, CHEM PHYS, 240(1-2), 1999, pp. 253-264
Citations number
48
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS
ISSN journal
03010104 → ACNP
Volume
240
Issue
1-2
Year of publication
1999
Pages
253 - 264
Database
ISI
SICI code
0301-0104(19990101)240:1-2<253:CCTTFE>2.0.ZU;2-2
Abstract
We present a systematic study on the contribution of the cavitation term to the solvation free energy of a series of small neutral molecules. Differen t approaches to the calculation of the cavitation term in MST-SCRF calculat ions of the solvation free energy are analyzed. Optimum van der Waals param eters to be used with different definitions of cavitation contributions are obtained for water, chloroform and carbon tetrachloride. (C) 1999 Elsevier Science B.V. All rights reserved.