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: Contribution to journalArticle

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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
9
発行部数9
DOI
出版物ステータス出版済み - 9 10 2013

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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