The ground- and excited-state properties of both gas phase and crystalline ruthenocene, 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 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 component of the excited state is obtained when the pseudolinear geometry of is relaxed along the low-frequency bending vibration.
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22 July 1998
Research Article|
July 22 1998
A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory
F. Gilardoni;
F. Gilardoni
Département de Chimie Physique, Université de Genève, 30 Quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland
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J. Weber;
J. Weber
Département de Chimie Physique, Université de Genève, 30 Quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland
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A. Hauser;
A. Hauser
Département de Chimie Physique, Université de Genève, 30 Quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland
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C. Daul
C. Daul
Institut de Chimie Inorganique et Analytique, Université de Fribourg, Pérolles, CH-1700 Fribourg, Switzerland
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J. Chem. Phys. 109, 1425–1434 (1998)
Article history
Received:
September 23 1997
Accepted:
April 15 1998
Citation
F. Gilardoni, J. Weber, A. Hauser, C. Daul; A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory. J. Chem. Phys. 22 July 1998; 109 (4): 1425–1434. https://doi.org/10.1063/1.476693
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