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On the quantum mechanical treatment of solvent effects

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Abstract

A new formalism is proposed for incorporating solvent effects into the quantum mechanical description of molecular electronic states. In contrast to existing methods, it does not lead to a non-linear effective hamiltonian, while both the solvent/solvent and the solute/solvent interactions are treated self-consistently. It also accounts more accurately for the solute's electrical field than the usual dipole approximation. Although formally treated on the Hartree-Fock level, the method incorporates dispersion interactions between solute and solvent.

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Authors and Affiliations

  1. Theoretical Chemistry Group, The University of Groningen, Nijenborgh 16, 9747, AG Groningen, The Netherlands

    Bernard Theodoor Thole & Petrus Theodorus van Duijnen

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  1. Bernard Theodoor Thole
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  2. Petrus Theodorus van Duijnen
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Thole, B.T., van Duijnen, P.T. On the quantum mechanical treatment of solvent effects. Theoret. Chim. Acta 55, 307–318 (1980). https://doi.org/10.1007/BF00549429

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  • DOI: https://doi.org/10.1007/BF00549429

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