抜粋
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 |
All Science Journal Classification (ASJC) codes
- Computer Science Applications
- Physical and Theoretical Chemistry
フィンガープリント Computational prediction for singlet- and triplet-transition energies of charge-transfer compounds' の研究トピックを掘り下げます。これらはともに一意のフィンガープリントを構成します。
これを引用
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, 9(9), 3872-3877. https://doi.org/10.1021/ct400415r