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[求助]
OLED主体材材料
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我是做OLED主体材料理论计算的，下面这些审稿意见不知道怎么回答，希望懂得的行者可以帮我解决问题，真的不胜感激。 ps:审稿意见附在下面 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?  第四个审稿意见.png |
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