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The outer valence photoionization of acetylene

机译:乙炔的外价光电离

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We report fixed-nuclei photoionization cross-sections and asymmetry parameters for photoionization leading to the X~2#PI#_u, A~2#SIGMA#_g~+, B~2#SIGMA#_u~+, and C~2#SIGMA#_g~+, and C~2#SIGMA#_g~+ states of acetylene with emphasis on the first four states. The magnitude of the photoionization cross-sections calculated here is in excellent agreement with recent experiment at both low and high photon energy. Further, as a result of the multichannel scattering methodology used to perform the calculation, the partial channel cross-sections and asymmetry parameters reported here resolve significant structure arising from indirect photoionization processes such as autoionization. Although vibrational degrees of freedom are not included within the fixed nuclei framework employed here, we find that, even without vibrational degrees of freedom, the present theoretical results generally exhibit the same detailed features as the experimental results, both for conventional photoionization spectra and, as a result of vibrational autoionization, for threshold photoionization spectra. This general agreement suggests that a large part often structure in the low energy or outer valence photoionization spectrum of acetylene is explicable solely I terms of Rydberg transitions. This study also predicts that dark states may cause some appreciable distortion of the profile of the photoionization asymmetry parameter in the photon region of approx 20-21.5 eV as a result of final state correlations with more intense states.
机译:我们报告了导致X〜2#PI#_u,A〜2#SIGMA#_g〜+,B〜2#SIGMA#_u〜+和C〜2#的固定核光电离截面和不对称参数乙炔的SIGMA#_g〜+和C〜2#SIGMA#_g〜+状态,着重于前四个状态。在低和高光子能量下,此处计算的光电离截面的大小与最近的实验非常吻合。此外,作为用于执行计算的多通道散射方法的结果,此处报告的部分通道横截面和不对称参数可解决间接光电离过程(例如自电离)产生的重要结构。尽管此处采用的固定原子核框架中未包含振动自由度,但我们发现,即使没有振动自由度,本发明的理论结果也通常具有与实验结果相同的详细特征,无论是常规光电离光谱还是振动自动电离的结果,用于阈值光电离光谱。该一般性协议表明,乙炔的低能价或外价光电离光谱中的大部分通常是结构,仅根据里德伯格跃迁可以解释。这项研究还预测,由于最终状态与更强状态的相关性,暗状态可能会在大约20-21.5 eV的光子区域中引起光电离不对称参数分布的一些明显变形。

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