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

Carles Colominas, F. Javier Luque, Jordi Teixidó, Modesto Orozco

Research output: Indexed journal article Articlepeer-review

43 Citations (Scopus)

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. Different approaches to the calculation of the cavitation term in MST-SCRF calculations of the solvation free energy are analyzed. Optimum van der Waals parameters to be used with different definitions of cavitation contributions are obtained for water, chloroform and carbon tetrachloride.

Original languageEnglish
Pages (from-to)253-264
Number of pages12
JournalChemical Physics
Volume240
Issue number1-2
DOIs
Publication statusPublished - 1 Jan 1999

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