Vibrational Effects on Electron Momentum Distributions of Outer-Valence Orbitals of Oxetane

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• 作者：Yaguo Tang ; Xu Shan ; Jing Yang ; Shanshan Niu ; Zhe Zhang ; Noboru Watanabe ; Masakazu Yamazaki ; Masahiko Takahashi ; Xiangjun Chen
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：September 1, 2016
• 年：2016
• 卷：120
• 期：34
• 页码：6855-6863
• 全文大小：702K
• 年卷期：0
• ISSN：1520-5215

文摘

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 3b₁ 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.