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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibrational Effects on Electron Momentum Distributions of Outer Valence Orbitals of Oxetane
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Vibrational Effects on Electron Momentum Distributions of Outer Valence Orbitals of Oxetane

机译：振动对氧杂环丁烷外价轨道电子动量分布的影响

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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 3b(1) orbital 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.
机译：在综合考虑所有振动模式的情况下，计算了对氧杂环丁烷外价轨道电子动量分布（EMD）的振动影响。发现振动运动显着影响所有外价轨道的EMD。当在计算中包括分子振动时，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得到了极大的改善。特别是，通过振动效应可以很好地解释3b（1）轨道的实验动量曲线中低动量处的大翘曲，这表明，除了低频环形起皱模式之外，CH拉伸运动也起着重要作用。作用在影响氧杂环丁烷外价轨道的EMDs。氧杂环丁烷的情况在执行电子动量谱测量时具有检查振动效应的重要性。

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