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Ab Initio Calculations on the Tricarbon Monoxide Molecule C3O

✍ Scribed by M. Hochlaf

Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
161 KB
Volume
210
Category
Article
ISSN
0022-2852

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✦ Synopsis

The six-dimensional potential energy surface of the ground state X 1 + of C 3 O 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 + g ) + CO(X 1 + ) 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.

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