Abstract
The Jahn-Teller effect in excited states of nitrosyl complexes was analyzed in terms of the density functional theory at the B3LYP level. This effect was shown to play a role in transitions between metastable isomers and their photoactivated relaxation to the ground state. In the compounds under study, the Jahn-Teller effect can be interpreted as the Renner-Teller effect. The characteristics of the Jahn-Teller potential energy surfaces were determined.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 0968–0973, May, 2012.
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Baranovskii, V.I., Mal’tsev, D.A. & Sizova, O.V. Excited-state potential surfaces of ruthenium nitrosyl complexes: conical intersections and the Jahn-Teller effect. Russ Chem Bull 61, 973–979 (2012). https://doi.org/10.1007/s11172-012-0140-4
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DOI: https://doi.org/10.1007/s11172-012-0140-4