Chemical Physics Letters, Vol.418, No.4-6, 311-316, 2006
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 angstrom, T-0 = 8950 cm(-1), and omega(e) 993 cm(-1)), (R, = 1.618 angstrom, T-0 = 10767 cm(-1), and omega(e) = 1105 cm(-1)). The results support the previous assignment of the 13000-14500 cm-1 band to the E(2)Pi state but, unlike previous suggestions, we identify the (8 sigma(2)) (3 pi(4))(9 delta(1))(1 delta(3)) (4 pi(1)) electronic configuration to be the most relevant for its description. We identify the experimentally observed [14.0](2)Sigma(+) state as the F(2)Sigma(+) electronic state of CoC. (c) 2005 Elsevier B.V. All rights reserved.