Ground- and Excited-State Properties of the Mixed-Valence Complex [(NH3)5RuIIINCRuII(CN)5]-. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry A Année : 2008

Ground- and Excited-State Properties of the Mixed-Valence Complex [(NH3)5RuIIINCRuII(CN)5]-.

Ivan Kondov
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  • PersonId : 849727
Haobin Wang
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  • PersonId : 849728
Michael Thoss
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  • PersonId : 849729

Résumé

A computational study of the ground- and excited-state properties of the mixed-valence complex [(NH3)5RuIIINCRuII(CN)5]− is presented. Employing DFT and TDDFT calculations for the complex in the gas phase and in aqueous solution, we investigate the vibrational and electronic structure of the complex in the electronic ground state as well as the character of the electronically excited states. The relevance of the various excited states for the intervalence metal−metal charge-transfer process in the complex is analyzed based on the change of charge density, spin density, and dipole moment upon photoexcitation as well as by a Mulliken−Hush analysis. Furthermore, those intramolecular modes, which are important for the charge-transfer process, are identified and characterized.

Dates et versions

hal-00288441 , version 1 (16-06-2008)

Identifiants

Citer

Ivan Kondov, Valérie Vallet, Haobin Wang, Michael Thoss. Ground- and Excited-State Properties of the Mixed-Valence Complex [(NH3)5RuIIINCRuII(CN)5]-.. Journal of Physical Chemistry A, 2008, 112, pp.5467. ⟨10.1021/jp801017m⟩. ⟨hal-00288441⟩
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