Abstract
Multiconfigurational SCF and second-order perturbation theory have been employed to study seven low-lying singlet and triplet electronic states of the Mo 2 molecule. The bond order of the ground state has been analyzed based on the effective bond order (EBO), indicating that a fully developed sextuple bond is formed between the two Mo atoms. The experimentally observed excited states a 3 Σ u + and A 1 Σ u + have been determined and the so-called 3Λ excited state identified as the b 3 Σ u + state, in agreement with experimental expectations.
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