A theoretical study of the binding and electronic spectrum of the Mo 2 molecule
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 a3Σu+ and A1Σu+ have been determined and the so-called 3Λ excited state identified as the b3Σu+ state, in agreement with experimental expectations.
- Publication:
-
Chemical Physics
- Pub Date:
- January 2008
- DOI:
- 10.1016/j.chemphys.2007.05.028
- Bibcode:
- 2008CP....343..210B