Abstract
Multiconfiguration second-order perturbation theory, including relativistic effects and spin-orbit coupling, has been employed to investigate the nature of the chemical bonding in the ground state of Tc-2 and Re-2. The Tc-2 ground state is found to be a 0(g)(+) state, with an effective bond order (EBO) of 4.4, and a dissociation energy of 3.25 eV. The Re-2 ground state is a 1(g) state, with EBO = 4.3. Almost degenerate to it, is a 0(g)(+) state (T-e = 77 cm(-1)), with EBO = 4.1. Experimental evidence also indicates that the ground state is of 1(g) nature. The dissociation energy is computed to be 5.0 eV in agreement with an experimental estimate of 4 +/- 1 eV.
| Original language | English |
|---|---|
| Pages (from-to) | 1035-1040 |
| Journal | Molecular Physics |
| Volume | 107 |
| Issue number | 8-12 |
| DOIs | |
| Publication status | Published - 2009 |
Bibliographical note
The information about affiliations in this record was updated in December 2015.The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
Subject classification (UKÄ)
- Theoretical Chemistry
Free keywords
- transition metal bonding
- transition metal diatoms
- ground state
- CASPT2