A DENSITY FUNCTIONAL INVESTIGATION OF THE GROUND-STATE AND EXCITED-STATE PROPERTIES OF RUTHENOCENE

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.