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 Tc2 and Re2. The Tc2 ground state is found to be a state, with an effective bond order (EBO) of 4.4, and a dissociation energy of 3.25 eV. The Re2 ground state is a 1 g state, with EBO = 4.3. Almost degenerate to it, is a 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.
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