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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C-60
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Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C-60

机译：C-60中超原子分子轨道（SAMO）的相对光电离截面

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摘要

The electronic structure and photoinduced dynamics of fullerenes, especially C-60, is of great interest because these molecules are model systems for more complex molecules and nanomaterials. In this work we have used Rydberg Fingerprint Spectroscopy to determine the relative ionization intensities from excited SAMO (Rydberg-like) states in C-60 as a function of laser wavelength. The relative ionization intensities are then compared to the ratio of the photoionization widths of the Rydberg-like states, computed in time-dependent density functional theory (TD-DFT). The agreement is remarkably good when the same photon order is required to energetically access the excited states. This illustrates the predictive potential of quantum chemistry for studying photoionization of large, complex molecules as well as confirming the assumption that is often made concerning the multiphoton excitation and rapid energy redistribution in the fullerenes.
机译：富勒烯，尤其是C-60的电子结构和光诱导动力学引起人们极大的兴趣，因为这些分子是更复杂的分子和纳米材料的模型系统。在这项工作中，我们使用了Rydberg指纹图谱来确定C-60中激发的SAMO（类Rydberg）状态的相对电离强度与激光波长的关系。然后将相对电离强度与类里德堡态的电离宽度比值进行比较，该比值是根据时间依赖性密度泛函理论（TD-DFT）计算的。当需要相同的光子阶来能量访问激发态时，该协议非常好。这说明了研究大型复杂分子光电离的量子化学的预测潜力，并证实了通常关于富勒烯中的多光子激发和快速能量重新分布的假设。

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