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 |
|---|---|
| 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