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

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Resum

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.

Idioma originalAnglès
Pàgines (de-a)253-264
Nombre de pàgines12
RevistaChemical Physics
Volum240
Número1-2
DOIs
Estat de la publicacióPublicada - 1 de gen. 1999

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