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Electronic states of the O3+ radical cation

✍ Scribed by T. Schmelz; G. Chambaud; P. Rosmus; H. Köppel; L. Cederbaum; H.-J. Werner

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 701 KB
Volume: 183
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)80052-y

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✦ Synopsis

Highly correlated MRCI wavefunctions have been used to calculate the symmetry ordering of the doublet and quartet states in the Franck-Condon region of the photoelectron spectrum of ozone. In addition, parts of the potential energy functions of the four lowest doublet states of 0; have been mapped by ab initio valence CASSCF calculations. The results allow an unambiguous symmetry assignment of the photoelectron spectrum of ozone in the region from 12.5 to 14 eV. The almost degenerate two lowest electronic states (X *A, and A *B2) form a conical intersection in the Franck-Condon region for the photoionizatioh of ozone and are coupled by the antisymmetric stretching mode. Photofragmentation of 0: by visible light results from transitions reaching conical intersections between the 'A2 and 'Bi states. Regions are found where Renner-Teller and Jahn-Teller coupling exist.

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