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Physics of Atomic Nuclei

, Volume 72, Issue 3, pp 396–400 | Cite as

Ab initio study of Hg-Hg and E112-E112 van der Waals interactions

  • A. N. Petrov
  • N. S. Mosyagin
  • A. V. Titov
  • A. V. Zaitsevskii
  • E. A. Rykova
Nuclei Theory

Abstract

The ground electronic state of the eka-mercury dimer (E1122) was studied within the model of generalized relativistic effective core potentials. A combined procedure based on describing correlation effects by the scalar relativistic coupled-cluster method and on taking into account spin-dependent interactions by means of density-functional theory was used in the calculations. A high accuracy of this approach was confirmed by the results of similar calculations for the mercury dimer. It was found that the bond length is nearly 0.4 Å shorter in E1122 than in Hg2 and that the dissociation energy of the former is approximately twice as high as that of the latter dimer.

PACS numbers

31.15.Ar 31.15.Dv 31.15.Ew 31.25.-v 31.25.Nj 32.10.-f 

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Copyright information

© Pleiades Publishing, Ltd. 2009

Authors and Affiliations

  • A. N. Petrov
    • 1
    • 2
  • N. S. Mosyagin
    • 1
  • A. V. Titov
    • 1
    • 2
  • A. V. Zaitsevskii
    • 3
  • E. A. Rykova
    • 4
  1. 1.Petersburg Nuclear Physics InstituteRussian Academy of SciencesGatchinaRussia
  2. 2.St. Petersburg State UniversitySt. PetersburgRussia
  3. 3.Russian Research Centre Kurchatov InstituteMoscowRussia
  4. 4.Photochemistry CenterRussian Academy of SciencesMoscowRussia

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