Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

被引：752

作者：

Stein, Tamar ^{[2
,3
]}

Kronik, Leeor ^{[1
]}

Baer, Roi ^{[2
,3
]}

机构：

[1] Weizmann Inst Sci, Dept Mat & Interfaces, IL-76100 Rehovot, Israel

[2] Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel

[3] Hebrew Univ Jerusalem, Fritz Haber Ctr Mol Dynam, IL-91904 Jerusalem, Israel

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2009年 / 131卷 / 08期

基金：

以色列科学基金会;

关键词：

TRANSFER EXCITED-STATES; ELECTRON-TRANSFER; TETRACYANOETHYLENE; SPECTROSCOPY; PERFORMANCE; ERROR;

D O I：

10.1021/ja8087482

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We show how charge transfer excitations at molecular complexes can be calculated quantitatively using time-dependent density functional theory. Predictive power is obtained from range-separated hybrid functionals using nonempirical tuning of the range-splitting parameter. Excellent performance of this approach is obtained for a series of complexes composed of various aromatic donors and the tetracyanoethytene acceptor, paving the way to systematic nonempirical quantitative studies of charge-transfer excitations in real systems.

引用

页码：2818 / +

页数：5

共 49 条

[41] Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory [J].