Ab initio calculations on the tricarbon monoxide molecule C3O

M. Hochlaf (1)

1 LCT - Laboratoire de Chimie Théorique

The six-dimensional potential energy surface of the ground state X(1)Sigma(+) of C3O has been generated by the CCSD(T) approach. The spectroscopic constants of this molecule are calculated and the vibrational spectrum is derived. The fundamentals are accurate to within 10 cm(-1) compared to the available experimental data. The ground state correlates to the closed shell C-2(X(1)Sigma(+)) + CO(X(1)Sigma(+)) dissociation limit. The bonding in this molecule can be explained by charge transfer from CO to C-2. The lowest electronic excited states are also investigated. (C) 2001 Elsevier Science.

M. Hochlaf. Ab initio calculations on the tricarbon monoxide molecule C3O. Journal of Molecular Spectroscopy, 2001, 210 (2), pp.284--289. ⟨10.1006/jmsp.2001.8475⟩. ⟨hal-00693685⟩