The interaction polarizability and interaction second-hyperpolarizability for He···He

D. M. Bishop, M. Dupuis

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Abstract

Calculations are reported of the mean polarizability (Formula presented.) and the mean second hyperpolarizability (Formula presented.) which emanate from the interaction between two helium atoms. The results are based on three levels of calculation (SCF, MP2 and MP4) and for a wide range of interparticle separations. The values of (Formula presented.) and (Formula presented.), after correction for basis set superposition error, are used (a) to discuss long-range dispersion and dipole—induced-dipole effects, and (b) to assess the approximate formulas for these effects which have been obtained from perturbation theory as opposed to the present ‘supermolecular’ calculations. The results are used also to determine the second dielectric virial coefficient and the second virial coefficient of the second hyperpolarizability; these are found to be −0·0614 cm6 mol−2 and −1·41 cm3 mol−1, respectively.

Original languageEnglish
Pages (from-to)887-898
Number of pages12
JournalMolecular Physics
Volume88
Issue number4
DOIs
Publication statusPublished - Jul 1996

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ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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