Artículos de revistas
A theoretical study of the binding and electronic spectrum of the Mo-2 molecule
Fecha
2008Registro en:
CHEMICAL PHYSICS, v.343, n.2/Mar, p.210-216, 2008
0301-0104
10.1016/j.chemphys.2007.05.028
Autor
BORIN, Antonio Carlos
GOBBO, Joao Paulo
ROOS, Bjorn O.
Institución
Resumen
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)Sigma(+)(u) and A(1)Sigma(+)(u) have been determined and the so-called (3)Lambda excited state identified as the b(3)Sigma(+)(u) state, in agreement with experimental expectations. (C) 2007 Elsevier B.V. All rights reserved.