An enhanced generalized analytic approach for determination of multidimensional Franck–Condon Factors (FCFs) enables efficient computational prediction of photoelectron spectra for large-dimensional systems. Incorporation of the automated assignment of Cartesian coordinate handedness and coordinate superposition between the ground and excited electronic states satisfies the Eckart conditions and allows evaluation of the Duschinsky effect. The model shows excellent agreement with experiments for the determination of FCFs and photoelectron spectra of a series of increasing dimensions polynuclear hydrocarbons (PAHs), including naphthalene, anthracene, phenanthrene, and pyrene. In addition, a high-resolution prediction of the PES for the 84-dimensional PAH corannulene provides motivation for an additional experimental study. For FCFs, coordinate transformation between the initial and final states rather than the dimension of the systems more greatly influences the complexity of the spectral band shapes.

中文翻译：

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确定多维弗兰克-康登因子的广义分析方法：多核芳烃的模拟光电子能谱。

用于确定多维弗兰克-康登因子（FCF）的增强的广义分析方法可以对大型系统的光电子光谱进行有效的计算预测。笛卡尔直角坐标系的自动分配以及基态和受激电子态之间的坐标叠加的自动组合满足Eckart条件，并允许评估Duschinsky效应。该模型与测定一系列增加尺寸的多核碳氢化合物（PAH）（包括萘，蒽，菲和pyr）的FCF和光电子能谱显示出极佳的一致性。此外，对于84维PAH氢化可可宁的PES的高分辨率预测为进一步的实验研究提供了动力。对于FCF，