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Letea

銀蟲 (小有名氣)

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注冊: 2013-09-18
專業(yè): 理論和計算化學

[求助] OLED主體材材料

我是做OLED主體材料理論計算的，下面這些審稿意見不知道怎么回答，希望懂得的行者可以幫我解決問題，真的不勝感激。
ps:審稿意見附在下面
1）* When the authors perform singlet-to-triplet TDDFT calculations based on equilibrium S0 geometries to « dissect the nature of the T1 state », how do they know that the lowest triplet state obtained from this calculation corresponds to the T1 state they characterized before by optimizing the geometry of the T1 state from the S0 equilibrium geometry? How can they be sure that there is no crossing between the different triplet states?

2）* If the transition characterized by NTOs is the S0-to-T1 one, I am not sure that one can really use the terms « triplet exciton » since strictly speaking, the exciton wave function is a two-body WF whose definition will involve objects coming from both singlet and triplet states;

3）* What makes the authors sure that their xc-functionals benchmark for the singlet-singlet transitions energies is transferable to the case of singlet-triplet transitions?

第四個審稿意見.png

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