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Non-additivity in water-ion-water interactions

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Abstract

The three-body system Li+(H2O)2 was analyzed to study that non-additive part of the interaction potential which can be obtained by the Hartree-Fock approximation.

For long and intermediate distances the three-body correction was found to be well represented by the induction energy, where bond dipoles are induced on each water molecule by point charges located on the (unpolarizable) lithium ion and on the other molecule respectively: for shorter distances this approximation was corrected by means of an exponential repulsive term. Such a potential model for non-additive interactions was extended to the more general situation Li+(H2O)n, and Monte-Carlo calculations were carried out on clusters containing up to six water molecules; comparison with other simulation results and with available data showed a significantly improved agreement with experiment. Tentative values for ΔH are presented for n =7, 8,..., 20, where experimental data are not available.

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Authors and Affiliations

  1. International Business Machine, Corporation, Box 390, 12602, Poughkeepsie, New York, USA

    Enrico Clementi

  2. Linde A.G., Werksgruppe TVT, D-8021, Höllriegelskreuth, Federal Republic of Germany

    Hans Kistenmacher

  3. Quantum Chemistry Laboratory, Institute of Basic Problems of Chemistry, University of Warsaw, U1. Pasteura 1, 02-093, Warsaw, Poland

    Włodzimierz Kołos

  4. Instituto G. Donegani, S. p. A., Via Fauser 4, 28100, Novara, Italy

    Silvano Romano

Authors
  1. Enrico Clementi
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  2. Hans Kistenmacher
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  3. Włodzimierz Kołos
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  4. Silvano Romano
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Clementi, E., Kistenmacher, H., Kołos, W. et al. Non-additivity in water-ion-water interactions. Theoret. Chim. Acta 55, 257–266 (1980). https://doi.org/10.1007/BF00549424

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  • DOI: https://doi.org/10.1007/BF00549424

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