Title :

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

Author(s) :

Kondov, Ivan [Auteur]
Vallet, Valérie [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Wang, Haobin [Auteur]
Thoss, Michael [Auteur]

Journal title :

Journal of Physical Chemistry A

Pages :

5467

Publisher :

American Chemical Society

Publication date :

2008-05-21

ISSN :

1089-5639

HAL domain(s) :

Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

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 ...
Show more >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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Comment :

11 pages

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL