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On the application of some solvation models to the water dimer

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Abstract

Three different solvation models are applied to a simple molecular system: the water dimer. The first order perturbation scheme of Hoijtink and Jano, Miertus and Kysel implementation of Klopmans' solvaton model and the virtual charge model of Constanciel and Tapia are used to study some aspects of proton potential curves. The calculations indicate that the solvent reorganization energy is important for the realistic reproduction of solvation. The solvent effect in correlation energy is also investigated using a second order perturbative approach. Finally some difficulties found when using the solvaton method are discussed by means of the Hartree-Fock instabilities theory of Paldus and Cizek and Stanton.

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  1. Facultad de Química, Cátedra de Química Cuántica, Avda, Gral. Flores 2124, Montevideo, Uruguay

    Oscar N. Ventura & J. Paolo Bartolucci

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  1. Oscar N. Ventura
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Ventura, O.N., Paolo Bartolucci, J. On the application of some solvation models to the water dimer. Theoret. Chim. Acta 64, 229–248 (1984). https://doi.org/10.1007/BF00551009

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