✦ LIBER ✦

The potential energy surface of the ground state of carbon dioxide

✍ Scribed by Sotiris S. Xantheas; S.T. Elbert; Klaus Ruedenberg

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 348 KB
Volume: 166
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)87046-t

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✦ Synopsis

Ab initio calculations elucidating the structure and the ring opening process of the cyclic CO, isomer are reported. An accurate electronic wavefunction is obtained by including all 16 valence electrons in the FORS model consisting of MCSCF calculations in the full space of all possible symmetry-restricted (C,) configurations of the valence orbital space. An extended basis set with polarization functions on carbon and oxygen is used. The evaluation of the entire Czr restricted potential energy surface of the 'A' ground state reveals the existence of a metastable cyclic carbene type species corresponding to a local minimum 137.6 kcal mol-' above the linear total minimum.

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