DFT investigation of metal complexes containing a nitrosyl ligand.: 2.: Excited states

被引：37

作者：

Boulet, P

Buchs, M

Chermette, H ^{[1
]}

Daul, C

Furet, E

Gilardoni, F

Rogemond, F

Schläpfer, CW

Weber, J

机构：

[1] Inst Rech Catalyse, CNRS UPR 5401, F-69622 Villeurbanne, France

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

[3] Avantium Technol, NL-1000 CX Amsterdam, Netherlands

[4] Univ St Etienne, UMR CNRS 5516, Lab Traitement Signal & Instrumentat, F-42023 St Etienne Du Rouvray, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 39期

关键词：

D O I：

10.1021/jp010989r

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 photochemical reactions of the nitroprusside and the CpNiNO complexes are explained on the basis of Delta SCF and time-dependent density functional theory (TD-DFT) calculations. Both similarities and differences in the photochemical processes are highlighted.

引用

页码：8999 / 9003

页数：5

共 26 条

[1]

[Anonymous], 1997, CHEM HARDNESS

[2]

BAERENDS EJ, 1999, ADF1999

[3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].