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.
Original language | English |
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Pages (from-to) | 396-400 |
Number of pages | 5 |
Journal | Physics of Atomic Nuclei |
Volume | 72 |
Issue number | 3 |
DOIs | |
State | Published - Mar 2009 |
Externally published | Yes |
ID: 11880025