Inexpensive and accurate predictions of optical excitations in transition-metal complexes: the TDDFT/PBE0 route

被引：144

作者：

Adamo, C ^{[1
]}

Barone, V ^{[1
]}

机构：

[1] Univ Naples Federico II, Dipartimento Chim, I-80134 Naples, Italy

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2000年 / 105卷 / 02期

关键词：

time-dependent density functional theory; Perdew-Burke-Erzenrhof model; transition metal hexafluoride complexes;

D O I：

10.1007/s002140000202

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：

Time-dependent density functional theory (TDDFT) is applied to calculate vertical excitation energies of three representative transition metal complexes. The computational model (PBE0) is obtained by combining the Perdew-Burke-Erzenrhof (PBE) generalized gradient functional with a predetermined amount of exact exchange. Our results show that the TDDFT/ PBE0 model represents a cheap and reliable tool for the computation of optical excitations for transition metal complexes.

引用

页码：169 / 172

页数：4

共 31 条

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