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| ファイル | 記述 | サイズ | フォーマット | |
|---|---|---|---|---|
| j.cplett.2015.01.033.pdf | 914.89 kB | Adobe PDF | 見る/開く |
| タイトル: | Vertical excitation energies of linear cyanine dyes by spin-flip time-dependent density functional theory |
| 著者: | Minezawa, Noriyuki |
| 著者名の別形: | 嶺澤, 範行 |
| 発行日: | Feb-2015 |
| 出版者: | Elsevier B.V. |
| 誌名: | Chemical Physics Letters |
| 巻: | 622 |
| 開始ページ: | 115 |
| 終了ページ: | 119 |
| 抄録: | Vertical excitation energies of linear cyanine dyes are examined using the spin-flip time-dependent density functional theory. The Hartree–Fock exchange (HFX) plays an essential role in predicting the absorption spectra, and the best values are obtained by the combination of collinear approximation and hybrid functionals with ∼50% HFX. The non-collinear approach with pure density functionals underestimates the excitation energy severely. The significant error is due to low excitation energy from the reference triplet to first excited singlet state. The excitation energy decomposition gives small orbital energy difference term and large negative non-collinear kernel. |
| 著作権等: | © 2015 Elsevier B.V. NOTICE: this is the author's version of a work that was accepted for publication in Chemical Physics Letters. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Chemical Physics Letters, 622 (2015), doi:10.1016/j.cplett.2015.01.033 This is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 |
| URI: | http://hdl.handle.net/2433/196075 |
| DOI(出版社版): | 10.1016/j.cplett.2015.01.033 |
| 出現コレクション: | 学術雑誌掲載論文等 |
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