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Calculation of vibrationally resolved absorption and fluorescence spectra of the rylenes.
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-01-14 , DOI: 10.1039/c9cp06089h Jonas Greiner 1 , Dage Sundholm 2
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-01-14 , DOI: 10.1039/c9cp06089h Jonas Greiner 1 , Dage Sundholm 2
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A generating function method was used to simulate the vibrationally resolved absorption and emission spectra of perylene, terrylene and quaterrylene. This method operates on the basis of adiabatic excitation energies and electronic ground and excited state vibrational frequencies. These parameters were calculated using density functional theory with the PBE0 functional for perylene and terrylene and with the BH-LYP functional for quaterrylene. The vertical excitation energies of the lower excited states were calculated using functionals with differing amounts of Hartree-Fock exchange. The optimal functional for each molecule was chosen by comparing these energies to literature excitation energies. Using this technique the calculated absorption spectra and the calculated emission spectrum of perylene were found to be in excellent agreement with the literature experimental spectra after introducing a shift and a scaling factor. The most prominent bands of the absorption spectra were assigned to their respective vibronic transitions.
中文翻译：
萘嵌苯的振动分辨吸收和荧光光谱的计算。
使用了生成函数的方法来模拟,、三和四ter的振动分辨吸收和发射光谱。该方法基于绝热激发能以及电子基态和激发态振动频率进行操作。这些参数是使用密度泛函理论计算的，其中PBE0对per和三甲苯是官能的，而BH-LYP对四functional是官能的。使用具有不同量的Hartree-Fock交换的泛函来计算较低激发态的垂直激发能。通过将这些能量与文献中的激发能量进行比较，可以选择每个分子的最佳功能。使用该技术，在引入位移和比例因子后，发现calculated的吸收光谱和发射光谱与文献实验光谱非常吻合。吸收光谱中最突出的谱带被分配给它们各自的振动跃迁。
更新日期：2020-01-15
中文翻译：
萘嵌苯的振动分辨吸收和荧光光谱的计算。
使用了生成函数的方法来模拟,、三和四ter的振动分辨吸收和发射光谱。该方法基于绝热激发能以及电子基态和激发态振动频率进行操作。这些参数是使用密度泛函理论计算的，其中PBE0对per和三甲苯是官能的，而BH-LYP对四functional是官能的。使用具有不同量的Hartree-Fock交换的泛函来计算较低激发态的垂直激发能。通过将这些能量与文献中的激发能量进行比较，可以选择每个分子的最佳功能。使用该技术，在引入位移和比例因子后，发现calculated的吸收光谱和发射光谱与文献实验光谱非常吻合。吸收光谱中最突出的谱带被分配给它们各自的振动跃迁。
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