Vibrational Effects on Electron Momentum Distributions of Outer Valence Orbitals of Oxetane
Vibrational Effects on Electron Momentum Distributions of Outer Valence Orbitals of Oxetane
复制标题
振动对氧杂环丁烷外价轨道电子动量分布的影响
DOI：
10.1021/acs.jpca.6b06706
复制
发表时间：
2016
影响因子：
2.9
通讯作者：
Chen Xiangjun
中科院分区：
文献类型：
--
作者：
Tang Yaguo;Shan Xu;Yang Jing;Niu Shanshan;Zhang Zhe;Watanabe Noboru;Yamazaki Masakazu;Takahashi Masahiko;Chen Xiangjun
综合考虑了所有振动模式，计算了氧杂环己烷外价轨道电子动量分布的振动效应。结果表明，振动对所有外价轨道的EMD都有显著影响。当在计算中考虑分子振动时，前五个轨道的理论动量分布和实验动量分布之间的一致性大大提高。特别是，3b1轨道的实验动量分布在低动量下的大翻转现象可以用振动效应很好地解释，这表明除了低频的缩环模式外，C-H伸缩运动也对环氧乙烷的外价轨道的EMDS起着重要的作用。氧杂环己烷的例子显示了在进行电子动量谱测量时检查振动效应的重要意义。
Vibrational effects on electron momentum distributions (EMDs) of outer-valence orbitals of oxetane are computed with a comprehensive consideration of all vibrational modes. It is found that vibrational motions influence EMDs of all outer-valence orbitals noticeably. The agreement between theoretical and experimental momentum profiles of the first five orbitals is greatly improved when including molecular vibrations in the calculation. In particular, the large turn-up at low momentum in the experimental momentum profile of the 3b1orbital is well interpreted by vibrational effects, indicating that, besides the low-frequency ring-puckering mode, C–H stretching motion also plays a significant role in affecting EMDs of outer-valence orbitals of oxetane. The case of oxetane exhibits the significance of checking vibrational effects when performing electron momentum spectroscopy measurements.