从振动耦合密度分析的角度重新审视云杉中的振动耦合
Critical Reinvestigation on Vibronic Couplings in Picene from View of Vibronic Coupling Density Analysis
摘要：
用密度泛函理论计算了单阴离子、三阴离子和激发态的电子振动耦合常数。利用计算得到的中性分子激发态的电子振动耦合常数，模拟了电子能量损失谱（EELS），并与实验结果进行了比较。计算的电子振动耦合常数进行了分析的电子振动耦合密度，使我们能够分析电子振动耦合之间的关系的基础上的电子和振动结构。Kato等人[J.Chem.Phys.116，3420（2002）和Phys.Rev.Lett. 107，077001（2011）]基于电子振动耦合密度分析进行了批判性讨论。
英文摘要：
Vibronic coupling constants in the monoanionic, trianionic, and excited states of picene are evaluated from the total energy gradients using the density functional theory. Employing the calculated vibronic coupling constants in the excited state of the neutral molecule, electron energy loss spectrum (EELS) is simulated to be compared with the experimental spectrum. The calculated vibronic coupling constants are analyzed in terms of the vibronic coupling density which enables us to analyze vibronic couplings based on the relation between the electronic and vibrational structures. The vibronic coupling constants reported by Kato et al. [J. Chem. Phys. 116, 3420 (2002) and Phys. Rev. Lett. 107, 077001 (2011)] are critically discussed based on the vibronic coupling density analysis.
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