Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism

被引：100

作者：

Boulet, P

Chermette, H

Daul, C

Gilardoni, F

Rogemond, F

Weber, J

Zuber, G

机构：

[1] Univ Lyon 1, Lab Chim Phys Theor, F-69622 Villeurbanne, France

[2] Univ Geneva, Dept Chim Phys, CH-1211 Geneva 4, Switzerland

[3] Inst Rech Catalyse, UPR 5401, F-69626 Villeurbanne, France

[4] Univ Fribourg, Inst Chim Inorgan, CH-1700 Fribourg, Switzerland

[5] Univ Calif Berkeley, Dept Chem Engn, Berkeley, CA 94720 USA

[6] Univ St Etienne, Lab Traitement Signal & Instrumentat, F-42023 St Etienne 2, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 05期

关键词：

D O I：

10.1021/jp003041q

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：

Vertical excitations calculated for the CrO42-, MnO4-, RuO4, CrF6, FeCp2, RuCp2 and CpNiNO species are compared to experimental spectra. The results obtained from the time-dependent density-functional theory-response theory (TD-DFRT) method are compared to both previously reported Delta SCF calculations and experiment. The results show that, in general, excited states of metal oxide and metallocene compounds are well described by TD-DFRT. However, serious difficulties are met with the CrF6 system.

引用

页码：885 / 894

页数：10

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