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Semiempirical estimates of the correlation energy in small clusters of hydrogen atoms

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Abstract

The Pamuk EPCE-F2σ method is applied to neutral and charged clusters composed from 2–9 hydrogen atoms. The range of applicability of the method is demonstrated with H2, H +3 , and H3 by comparing the results with the reported rigorous SCF and CI calculations. Predictions of the correlation energy were made for larger hydrogen atom systems, the emphasis being laid in the discussion on H4, H +5 , and H6.

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Authors and Affiliations

  1. J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, Prague

    Petr Čársky & Rudolf Zahradník

  2. Institute of Hygiene and Epidemiology, Center of Industrial Hygiene and Occupational Diseases, Prague

    Pavel Hobza

Authors
  1. Petr Čársky
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  2. Rudolf Zahradník
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  3. Pavel Hobza
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Čársky, P., Zahradník, R. & Hobza, P. Semiempirical estimates of the correlation energy in small clusters of hydrogen atoms. Theoret. Chim. Acta 40, 287–295 (1975). https://doi.org/10.1007/BF00668334

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  • DOI: https://doi.org/10.1007/BF00668334

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