title: Vibrational Effects on Electron Momentum Distributions of Outer-Valence Orbitals of Oxetane.
abstract: 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.
authors: Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
authors: Yaguo
authors: Y
authors: Tang
authors: Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
authors: Xu
authors: X
authors: Shan
authors: Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
authors: Jing
authors: J
authors: Yang
authors: Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
authors: Shanshan
authors: S
authors: Niu
authors: Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
authors: Zhe
authors: Z
authors: Zhang
authors: Institute of Multidisciplinary Research for Advanced Materials, Tohoku University , Sendai 980-8577, Japan.
authors: Noboru
authors: N
authors: Watanabe
authors: Institute of Multidisciplinary Research for Advanced Materials, Tohoku University , Sendai 980-8577, Japan.
authors: Masakazu
authors: M
authors: Yamazaki
authors: Institute of Multidisciplinary Research for Advanced Materials, Tohoku University , Sendai 980-8577, Japan.
authors: Masahiko
authors: M
authors: Takahashi
authors: Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
authors: Xiangjun
authors: X
authors: Chen