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学術誌査読

269 被引用数 (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.

本文言語英語
ページ(範囲)3872-3877
ページ数6
ジャーナルJournal of Chemical Theory and Computation
9
9
DOI
出版ステータス出版済み - 9月 10 2013

!!!All Science Journal Classification (ASJC) codes

  • コンピュータ サイエンスの応用
  • 物理化学および理論化学

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