Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5376240 | Chemical Physics | 2008 | 7 Pages |
Abstract
Multiconfigurational SCF and second-order perturbation theory have been employed to study seven low-lying singlet and triplet electronic states of the Mo2 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 3Πexcited state identified as the b3Σu+ state, in agreement with experimental expectations.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Antonio Carlos Borin, João Paulo Gobbo, Björn O. Roos,