Ab initio study of Hg-Hg and E112-E112 van der Waals interactions
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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 numbers31.15.Ar 31.15.Dv 31.15.Ew 31.25.-v 31.25.Nj 32.10.-f
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- 3.Theoretical Chemistry and Physics of Heavy and Superheavy Elements Progr. Theor. Chem. Phys., Vol. 11, Ed. by U. Kaldor and S. Wilson (Kluwer, Dordrech, 2003).Google Scholar
- 4.L. I. Guseva, Usp. Khimii 74, 484 (2005).Google Scholar
- 6.K. S. Pitzer, J. Chem. Phys. 63, 1032 (1975).Google Scholar
- 10.N. S. Mosyagin, T. A. Isaev, and A. V. Titov, J. Chem. Phys. 124, 224302 (2006).Google Scholar
- 12.E. A. Rykova, A. Zaitsevskii, N. S. Mosyagin, T. A. Isaev, and A. V. Titov, J. Chem. Phys. 125, 241102 (2006).Google Scholar
- 19.E. J. Bylaska, W. A. de Jong, K. Kowalski, et al., NWChem, a Computational Chemistry Package for Parallel Computers, Version 5.0 (Pacific Northwest Nat. Lab., Richland, USA, 2006).Google Scholar
- 23.K. Andersson, M. R. A. Blomberg, M. P. Fuelscher, et al., Quantum-Chemical Program Package MOLCAS, Version 4.1 (Lund Univ., Sweden, 1999).Google Scholar