A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory

被引:11
作者
Gilardoni, F
Weber, J
Hauser, A
Daul, C
机构
[1] Univ Geneva, Dept Chim Phys, CH-1211 Geneva 4, Switzerland
[2] Univ Fribourg, Inst Chim Inorgan & Analyt, CH-1700 Fribourg, Switzerland
关键词
D O I
10.1063/1.476693
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
The ground- and excited-state properties of both gas phase and crystalline ruthenocene, Ru(cp)(2), are investigated using density functional theory. A symmetry-based technique is employed to calculate the energies of the multiplet splittings of the singly excited triplet states. For the crystalline system, a Buckingham potential is introduced to-describe the intermolecular interactions between a given Ru(cp)(2) molecule and its first shell of neighbors. The overall agreement between experimental and calculated ground- and excited-state properties is very good as far as absolute transition energies, the Stokes shift and the geometry of the excited states are concerned. An additional energy lowering in the B-3(2) component of the 5a(1)' --> 4e(1)" excited state is obtained when-the pseudolinear geometry of Ru(cp)(2) is relaxed along the low-frequency bending vibration. (C) 1998 American Institute of Physics.
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页码:1425 / 1434
页数:10
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