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The optimized ellisoidal cavity and its application to the self‐consistent reaction field calculation of hydration energies of cations and neutral molecules
Author(s) -
Ford George P.,
Wang Bingze
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130214
Subject(s) - molecule , computational chemistry , chemistry , field (mathematics) , self consistent , chemical physics , physics , organic chemistry , mathematics , quantum electrodynamics , pure mathematics
Abstract An optimized ellipsoidal cavity has been defined for use in self‐consistent reaction field (SCRF) calculations for the incorporation of aqueous medium effects. The location, size, and orientation of the cavity is obtained by minimizing the average interaction between the solute and a simplified water molecule over the surface of the cavity. The calculated hydration energies of organic cations and neutral molecules using this cavity and the SCRF method of Rinaldi and Rivail with the AM1 wave function led to surprisingly good agreement with the experimental data. The optimized cavities are discussed in relation to those based on van der Waals' volumes and on polarizability criteria.