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
Abstract : 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.
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Submitted on : Monday, July 30, 2012 - 10:58:49 AM
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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, Institute of Organic Chemistry & Biochemistry, 2001, 66 (7), pp.983--990. ⟨10.1135/cccc20010983⟩. ⟨hal-00721728⟩

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