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Russian Chemical Bulletin

, Volume 61, Issue 5, pp 973–979 | Cite as

Excited-state potential surfaces of ruthenium nitrosyl complexes: conical intersections and the Jahn-Teller effect

  • V. I. BaranovskiiEmail author
  • D. A. Mal’tsev
  • O. V. Sizova
Article

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.

Key words

Jahn-Teller effect conical intersections nitrosyl complexes metastable isomers B3LYP and TDDFT methods 

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Copyright information

© Springer Science+Business Media New York 2012

Authors and Affiliations

  • V. I. Baranovskii
    • 1
    Email author
  • D. A. Mal’tsev
    • 1
  • O. V. Sizova
    • 1
  1. 1.Department of ChemistrySaint Petersburg State UniversitySaint PetersburgRussian Federation

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