The lowest-lying doublet electronic states of CoC - A theoretical study
Multiconfigurational SCF and second-order perturbation theory have been employed to study seven low-lying electronic states of the CoC molecule (X-2 Sigma(+), A(2)Delta, B(2)Phi, C(2)Phi, D(2)Pi, E(2)Pi, and F(2)Sigma(+)). Three doublet electronic states have been described for the first time: B 2 (D C(2)Phi (R-0 = 1.617 angstrom, To = 10455 cm(-1). and a), = 1159 cm(-1)), and D(2)Pi (R-0 = 1.632