Recoil frame photoelectron angular distributions in core O 1s ionozation of H2CO
Recoil frame photoelectron angular distributions in core O 1s ionozation of H2CO
复制标题
H2CO 核心 O 1s 电离反冲架光电子角分布
DOI：
10.1088/0953-4075/45/19/194004
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
M. Stener
中科院分区：
文献类型：
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作者：
藤田全基、佐々木隆了;堤健之、松田雅昌、山田和芳;M. Stener
从理论上和实验上研究了 H 2 CO 核心 O 1s 电离的反冲架光电子角分布 (RFPAD)。进行时间相关的密度泛函理论计算来阐明电离动力学。围绕破碎轴的平均效应被认为可以解释分子框架和反冲框架角分布之间的差异。为了理论与实验的比较，还考虑了接受角卷积。计算正确地再现了虚拟价态 σ*(C–O) 的形状共振。此外，我们发现形状共振在评估 RFPAD 的平行于碎片轴的光偏振方面起着重要作用。
Recoil frame photoelectron angular distributions (RFPADs) from core O 1s ionization of H 2 CO are studied theoretically and experimentally. Time-dependent density functional theory calculations are performed to elucidate the ionization dynamics. The effect of averaging around the fragmentation axis is considered to explain differences between molecular frame and recoil frame angular distributions. Convolution by acceptance angles is also considered for the comparison between theory and experiment. The shape resonance to the virtual valence σ*(C–O) is properly reproduced by the calculations. In addition, it is found that the shape resonance plays a major role in assessing the RFPADs for light polarization parallel to the fragmentation axis.