Theoretical Study of the A2Sigma +-X2Pi Transition of CCO-

Céline Léonard (1) , D. Panten (2) , P. Rosmus (2) , M. Wyss (3) , J.P. Maier (3)

1 Department of Chemistry
2 LCT - Laboratoire de Chimie Théorique
3 Institute for Physical Chemistry

Three-dimensional potential energy functions have been generated for the A2Sigma + electronic state of C2O- using highly correlated electronic multi-reference configuration interaction wavefunctions. These were employed in variational calculations of the rovibrational states. The rotational constant has been calculated as Be = 0.3960 cm-1, with RCOe = 1.240 Å and RCCe = 1.244 Å. Rovibrational levels for J = 0 and 1 are reported for energies up to about 4 800 cm-1. Only weak anharmonic resonances are found in this energy region. The theoretically predicted A2Sigma + -X2 absorption spectrum is found to be in excellent agreement with the observed one in a neon matrix.

Domaines: Chimie théorique et/ou physique

Céline Léonard, D. Panten, P. Rosmus, M. Wyss, J.P. Maier. Theoretical Study of the A2Sigma +-X2Pi Transition of CCO-. Collection of Czechoslovak Chemical Communications, 2001, 66 (7), pp.983--990. ⟨10.1135/cccc20010983⟩. ⟨hal-00721728⟩