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On the assignment of the electronically excited singlet states in linear CO2

✍ Scribed by Peter J. Knowles; Pavel Rosmus; Hans-Joachim Werner

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 583 KB
Volume: 146
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)87436-0

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✦ Synopsis

High-accuracy electronic structure calculations for the energies of CO2 in the lowest states in each of 'Zi, 'I&, 'AU and 5; symmetries, as a function of the symmetric stretching coordinate, are reported. The relative positions of the electronically excited states have been determined to an expected accuracy of about 0.05 eV. The geometries and the harmonic force constants for the symmetric stretch modes at the barriers to linearity for the '1; , 'A. and '& states are given. The results indicate that the nearly degenerate electronically excited states 'Z; and 'AU of linear COz cross in the Franck-Condon region of the absorption spectrum with the 'II, state. Implications for the interpretation of the absorption spectrum and the dynamics of COz photodissociation are discussed.

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