Computational prediction for singlet- and triplet-transition energies of charge-transfer compounds

Shuping Huang, Qisheng Zhang, Yoshihito Shiota, Tetsuya Nakagawa, Kazuhiro Kuwabara, Kazunari Yoshizawa, Chihaya Adachi

研究成果: ジャーナルへの寄稿 › 記事

168 引用 (Scopus)

抄録

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. 3CT and locally excited triplet (3LE) states are well distinguished and calculated independently.

元の言語英語
ページ（範囲）3872-3877
ページ数6
ジャーナルJournal of Chemical Theory and Computation
巻9
発行部数9
DOI
出版物ステータス出版済み - 9 10 2013

Fingerprint

Excited states
Charge transfer
charge transfer
predictions
atomic energy levels
Density functional theory
density functional theory
energy
excitation

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

これを引用

Computational prediction for singlet- and triplet-transition energies of charge-transfer compounds. / Huang, Shuping; Zhang, Qisheng; Shiota, Yoshihito; Nakagawa, Tetsuya; Kuwabara, Kazuhiro; Yoshizawa, Kazunari; Adachi, Chihaya.

：: Journal of Chemical Theory and Computation, 巻 9, 番号 9, 10.09.2013, p. 3872-3877.

研究成果: ジャーナルへの寄稿 › 記事

Huang, S, Zhang, Q, Shiota, Y, Nakagawa, T, Kuwabara, K, Yoshizawa, K & Adachi, C 2013, 'Computational prediction for singlet- and triplet-transition energies of charge-transfer compounds', Journal of Chemical Theory and Computation, 巻. 9, 番号 9, pp. 3872-3877. https://doi.org/10.1021/ct400415r
Huang S, Zhang Q, Shiota Y, Nakagawa T, Kuwabara K, Yoshizawa K その他. Computational prediction for singlet- and triplet-transition energies of charge-transfer compounds. Journal of Chemical Theory and Computation. 2013 9 10;9(9):3872-3877. https://doi.org/10.1021/ct400415r
Huang, Shuping ; Zhang, Qisheng ; Shiota, Yoshihito ; Nakagawa, Tetsuya ; Kuwabara, Kazuhiro ; Yoshizawa, Kazunari ; Adachi, Chihaya. / Computational prediction for singlet- and triplet-transition energies of charge-transfer compounds. ：: Journal of Chemical Theory and Computation. 2013 ; 巻 9, 番号 9. pp. 3872-3877.
@article{3fe4d4d97a3246f8ae50495d0c9c2ba1,
title = "Computational prediction for singlet- and triplet-transition energies of charge-transfer compounds",
abstract = "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. 3CT and locally excited triplet (3LE) states are well distinguished and calculated independently.",
author = "Shuping Huang and Qisheng Zhang and Yoshihito Shiota and Tetsuya Nakagawa and Kazuhiro Kuwabara and Kazunari Yoshizawa and Chihaya Adachi",
year = "2013",
month = "9",
day = "10",
doi = "10.1021/ct400415r",
language = "English",
volume = "9",
pages = "3872--3877",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "American Chemical Society",
number = "9",

}

TY - JOUR

T1 - Computational prediction for singlet- and triplet-transition energies of charge-transfer compounds

AU - Huang, Shuping

AU - Zhang, Qisheng

AU - Shiota, Yoshihito

AU - Nakagawa, Tetsuya

AU - Kuwabara, Kazuhiro

AU - Yoshizawa, Kazunari

AU - Adachi, Chihaya

PY - 2013/9/10

Y1 - 2013/9/10

N2 - 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. 3CT and locally excited triplet (3LE) states are well distinguished and calculated independently.

AB - 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. 3CT and locally excited triplet (3LE) states are well distinguished and calculated independently.

UR - http://www.scopus.com/inward/record.url?scp=84884172881&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84884172881&partnerID=8YFLogxK

U2 - 10.1021/ct400415r

DO - 10.1021/ct400415r

M3 - Article

VL - 9

SP - 3872

EP - 3877

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 9

ER -

文献にアクセス