Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model

Lasse Jensen, Marcel Swart, Piet Th Van Duijnen, Jaap G. Snijders

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Abstract

The problems arising from using supermolecular calculations to predict the medium effect on a solute polarizability were discussed. Results from small water clusters were used to compare the different partitioning schemes which clearly illustrate the problems with supermolecular calculations. In additions, the effect of different weighting schemes were examined using clusters where the solute molecule was different from the solvent molecules. The results from large water clusters indicate that the polarizability was more dependent on the local geometry of the solvent than on the actual size of the cluster.

Original languageEnglish (US)
Pages (from-to)3316-3320
Number of pages5
JournalJournal of Chemical Physics
Volume117
Issue number7
DOIs
Publication statusPublished - Aug 15 2002

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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