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

Yaguo Tang, Xu Shan, Jing Yang, Shanshan Niu, Zhe Zhang, Noboru Watanabe, Masakazu Yamazaki, Masahiko Takahashi, Xiangjun Chen

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)6855-6863
Number of pages9
JournalJournal of Physical Chemistry A
Volume120
Issue number34
DOIs
Publication statusPublished - 2016 Sep 1

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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