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An application of the reaction field theory to hydrated metal cations in the framework of the MNDO, AM1, and PM3 methods

1995; Wiley; Volume: 16; Issue: 3 Linguagem: Inglês

10.1002/jcc.540160311

1096-987X

Takao Furuki, Minoru Sakurai, Yoshio Inoue,

Catalysis and Oxidation Reactions

Abstract A reaction field theory, combined with the MNDO, AM1, and PM3 molecular orbital methods, was applied to hydration phenomena of metal cationic species. The first hydration shell was treated explicitly by using a supermolecular model, [ M (H 2 O) n ] m + , and its surrounding medium was described with a continuum dielectric. Hydration free energies were evaluated as a sum of the contributions from the electrostatic interaction with the bulk medium, the hydrated cluster formation, the cavity formation, and the vaporization of water molecules forming the cluster. As a whole, calculated hydration energies were in good agreement with the corresponding experimental data over various kinds of metal cationic species. © 1995 by John Wiley & Sons, Inc.