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Scientific article
English

A density functional investigation of the ground- and excited-state properties of ruthenocene

Published inThe Journal of chemical physics, vol. 98, no. 5, p. 4023-4029
Publication date1993
Abstract

Quantum chemical calculations based on density functional theory have been performed on ruthenocene. Excellent agreement is obtained with ground- and excited-state properties derived from optical spectroscopy. In particular, the energies of the first d–d excitations, the unusually large Stokes shift, the structural expansion of Ru(cp)2 and the substantial reduction of the Ru-cp force constant in the first triplet excited state are almost quantitatively reproduced. The lowest-energy excitation is found to have substantial charge transfer character.

Keywords
  • Density functional method ruthenium compounds
  • Ground states
  • Excited states
  • Quantum chemistry
  • Raman effect
  • Force constants
  • Charge exchange
  • Ruthenium compounds
Research group
Citation (ISO format)
DAUL, Claude, GÜDEL, Hans-Ulrich, WEBER, Jacques. A density functional investigation of the ground- and excited-state properties of ruthenocene. In: The Journal of chemical physics, 1993, vol. 98, n° 5, p. 4023–4029. doi: 10.1063/1.464032
Identifiers
ISSN of the journal0021-9606
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