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Ab initio calculations on the tricarbon monoxide molecule C3O

Abstract : 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.
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Submitted on : Wednesday, May 2, 2012 - 10:23:03 PM
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M. Hochlaf. Ab initio calculations on the tricarbon monoxide molecule C3O. Journal of Molecular Spectroscopy, Elsevier, 2001, 210 (2), pp.284--289. ⟨10.1006/jmsp.2001.8475⟩. ⟨hal-00693685⟩



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