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The polarisability of Hg and the ground-state interaction potential of Hg2

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Summary

The Hg atom electric polarisability at MP3, MP4, QCISD or QCISD(T) level using a 20 valence-electron pseudopotential and a (9s8p7d2f)/[7s6p4d2f] basis set converges and agrees with experiment. The calculated Hg2 X 1 ΣV (R) at the same level is roughly half of experiment atR e but twice as large as the experimentalC 6 at largeR.

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Authors and Affiliations

  1. Department of Chemistry, The University of Auckland, Private Bag 92019, Auckland, New Zealand

    P. Schwerdtfeger

  2. Department of Chemistry, University of Helsinki, Et. Hesperiankatu 4, P.O.B. 19, SF-00014, Helsinki, Finland

    J. Li & P. Pyykkö

Authors
  1. P. Schwerdtfeger
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  2. J. Li
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  3. P. Pyykkö
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Additional information

Dedicated to Inga Fischer-Hjalmars whose wit and charm made Quantum Chemistry a better place

On leave of absence from: Department of Chemistry, Peking University, Beijing 100871, People's Republic of China

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Schwerdtfeger, P., Li, J. & Pyykkö, P. The polarisability of Hg and the ground-state interaction potential of Hg2 . Theoret. Chim. Acta 87, 313–320 (1994). https://doi.org/10.1007/BF01113387

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  • DOI: https://doi.org/10.1007/BF01113387

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