Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds

被引：313

作者：

Huang, Shuping ^{[1
]}

Zhang, Qisheng ^{[1
]}

Shiota, Yoshihito ^{[2
]}

Nakagawa, Tetsuya ^{[1
]}

Kuwabara, Kazuhiro ^{[1
]}

Yoshizawa, Kazunari ^{[2
]}

Adachi, Chihaya ^{[1
]}

机构：

[1] Kyushu Univ, Ctr Organ Photon & Elect Res OPERA, Nishi Ku, Fukuoka 8190395, Japan

[2] Kyushu Univ, Inst Mat Chem & Engn, Nishi Ku, Fukuoka 8190395, Japan

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2013年 / 9卷 / 09期

关键词：

DENSITY-FUNCTIONAL THEORY; TRANSFER EXCITED-STATES; NONCOVALENT INTERACTIONS; THERMOCHEMICAL KINETICS; ORGANIC-MOLECULES; RANGE; EXCHANGE; APPROXIMATION; PERFORMANCE; DESIGN;

D O I：

10.1021/ct400415r

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：

Our work reveals a high dependence on charge-transfer (CT) amounts for the optimal Hartree-Fock percentage in the exchange-correlation functional of time-dependent density functional theory (TD-DFT) and the error of a vertical transition energy calculated by a given functional. Using these relations, the zero-zero transition energies of the first singlet and first triplet excited states of various CT compounds are accurately reproduced. (CT)-C-3 and locally excited triplet ((LE)-L-3) states are well distinguished and calculated independently.

引用

页码：3872 / 3877

页数：6

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