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

被引:44
作者
DAUL, C
GUDEL, HU
WEBER, J
机构
[1] UNIV BERN,INST ANORGAN ANALYT & PHYS,CH-3000 BERN 9,SWITZERLAND
[2] UNIV GENEVA,DEPT CHIM PHYS,CH-1211 GENEVA 4,SWITZERLAND
关键词
D O I
10.1063/1.464032
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
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页码:4023 / 4029
页数:7
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