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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Comment on 'Theoretical Investigation of Perylene Dimers and Excimers and Their Signatures in X-Ray Diffraction'
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Comment on 'Theoretical Investigation of Perylene Dimers and Excimers and Their Signatures in X-Ray Diffraction'

机译：评论“ Per二聚体和准分子及其在X射线衍射中的特征的理论研究”

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摘要

Recently, Velardez et al.~1 reported TD-DFT calculations on a perylene pair in the gas phase as well as in a crystal environment in connection with a determination of the change in the X-ray diffraction pattern upon optical excitation. The calculations yielded transitions in excellent accordance with experimental results. However, we present here evidence that the spectroscopic analysis should be reconsidered. The necessity of a reanalysis is a consequence of the qualitatively incorrect ordering of some of the excited states in the context of excimer formation when using TD-DFT and the standard B3LYP functional.~2 The conclusions in ref 1 regarding the change in X-ray scattering intensity upon excimer formation are, es_sentially, unchanged when a more suitable functional is employed.
机译：最近，Velardez等人[1]报道了在气相中以及在晶体环境中对pair对的TD-DFT计算，并与光学激发时X射线衍射图的变化相关。计算结果与实验结果非常吻合。但是，我们在这里提供的证据表明应该重新考虑光谱分析。重新分析的必要性是在使用TD-DFT和标准B3LYP泛函时在准分子形成的情况下某些激发态在质上不正确排序的结果。〜2参考文献1中关于X射线变化的结论。当采用更合适的功能时，准分子形成时的散射强度基本上是不变的。

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