Ground- and excited-state properties of the mixed-valence complex (NH3)(5)(RuNCRuII)-N-III(CN)(5)(-)

Kondov  I; Vallet  V; Wang  HBThoss  M

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Ground- and excited-state properties of the mixed-valence complex (NH3)(5)(RuNCRuII)-N-III(CN)(5)(-)

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A computational study of the ground- and excited-state properties of the mixed-valence complex (NH3)(5)(RuNCRuII)-N-III(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.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第24期|5467-5477|共11页
作者
Kondov I; Vallet V; Wang HBThoss M;
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作者单位

Univ Sci & Technol Lille, CNRS, UMR 8523, Lab PhLAM, F-59655 Villeneuve Dascq, France;

New Mexico State Univ, Dept Chem & Biochem, Las Cruces, NM 88003 USA;

Tech Univ Munich, Dept Chem, D-85748 Garching, Germany;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
DENSITY-FUNCTIONAL THEORY; INTERVALENCE ELECTRON-TRANSFER; FRANCK-CONDON BARRIER; MULTICOLOR PUMP-PROBE; CREUTZ-TAUBE ION; AB-INITIO; CHARGE-TRANSFER; EXCITATION-ENERGIES; BINUCLEAR COMPLEX; RAMAN-SCATTERING;

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Ground- and excited-state properties of the mixed-valence complex (NH3)(5)(RuNCRuII)-N-III(CN)(5)(-)

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