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Angle and bond-length dependent C6 coefficients for H2 interacting with H, Li, Be and rare gas atoms

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Summary

Accurate new C6 dispersion energy coefficients, and their dependence on the diatom orientation and bond length, are calculated for molecular hydrogen interacting with an atom of H, Li, Be, He, Ne, Ar, Kr or Xe. They are generated from accurateab initio pseudo dipole oscillator strength distributions (DOSD) for H2, H, He and Be, and reliable semiempirical ones for Li, Ne, Ar, Kr and Xe. Compact power series expansions for the diatom bond-length dependence of these coefficients, suitable for incorporation into representations of full potential energy surfaces for these systems, are determined and assessed.

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Author notes

  1. Zhe-Ming Hu

    Present address: Department of Chemistry, McGill University, H3A 2K6, Montréal, Québec, Canada

Authors and Affiliations

  1. Centre of Excellence for Molecular and Interfacial Dynamics Department of Chemistry, University of New Brunswick, E3B 5A3, Fredericton, New Brunswick, Canada

    Ajit J. Thakkar & Zhe-Ming Hu

  2. Centre of Excellence for Molecular and Interfacial Dynamics Guelph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo, N2L 3G1, Waterloo, Ontario, Canada

    Claudio E. Chuaqui, J. Scott Carley & Robert J. LeRoy

Authors
  1. Ajit J. Thakkar
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  2. Zhe-Ming Hu
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  3. Claudio E. Chuaqui
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  4. J. Scott Carley
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  5. Robert J. LeRoy
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Thakkar, A.J., Hu, ZM., Chuaqui, C.E. et al. Angle and bond-length dependent C6 coefficients for H2 interacting with H, Li, Be and rare gas atoms. Theoret. Chim. Acta 82, 57–73 (1992). https://doi.org/10.1007/BF01113130

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  • DOI: https://doi.org/10.1007/BF01113130

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