Structure and stability of fluorine-substituted benzene-argon complexes: The decisive role of exchange-repulsion and dispersion interactions

P. Tarakeshwar, Kwang S. Kim, Elfi Kraka, Dieter Cremer

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Abstract

Three theoretical methods were combined to analyze the complex stability of benzene-argon (BAr), fluorobenzene-argon (FAr), and p-difluorobenzene-argon (DAr) in terms of dispersive, inductive, and exchange repulsion forces. First, by applying the conventional supermolecular (SM) approach various complex properties were determined. Following this, the latter was decomposed into dispersive, inductive, and repulsive contributions employing symmetry adapted perturbation theory (SAPT). Finally, by merging the SM and SAPT results with the electron density analysis of Kraka and Cremer, a unified description of the three complexes was obtained.

Original languageEnglish (US)
Pages (from-to)6018-6029
Number of pages12
JournalJournal of Chemical Physics
Volume115
Issue number13
DOIs
StatePublished - Oct 1 2001

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ASJC Scopus subject areas

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

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