Electron momentum spectroscopy study on trifluorobromomethane: Electronic structure and electron correlation

doi:10.1088/1674-1056/adb273

中国物理B ›› 2025, Vol. 34 ›› Issue (4): 43401-043401.doi: 10.1088/1674-1056/adb273

Electron momentum spectroscopy study on trifluorobromomethane: Electronic structure and electron correlation

Guangqing Chen(陈广庆), Shanshan Niu(牛珊珊), Yaguo Tang(唐亚国), Yuting Zhang(张雨亭), Zhaohui Liu(刘朝辉), Chunkai Xu(徐春凯), Enliang Wang(王恩亮), Xu Shan(单旭)†, and Xiangjun Chen(陈向军)

Hefei National Research Center for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China

收稿日期:2025-01-14 修回日期:2025-01-23 接受日期:2025-02-05 出版日期:2025-04-15 发布日期:2025-04-15
通讯作者: Xu Shan E-mail:xshan@ustc.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 12127804).

Electron momentum spectroscopy study on trifluorobromomethane: Electronic structure and electron correlation

Hefei National Research Center for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China

Received:2025-01-14 Revised:2025-01-23 Accepted:2025-02-05 Online:2025-04-15 Published:2025-04-15
Contact: Xu Shan E-mail:xshan@ustc.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 12127804).

摘要/Abstract

摘要： We present a comprehensive electron momentum spectroscopy study on the electronic structure of trifluorobromomethane. The binding energy spectrum and electron momentum profiles of the entire outer-valence orbitals and the first inner-valence orbital along with several shake-up states were measured by using a high-sensitivity (e, 2e) apparatus at an electron impact energy of 1213 eV. Theoretical calculations employing the density functional theory with B3LYP hybrid functional and the symmetry-adapted cluster configuration-interaction method were performed to interpret the experimental results. Important effects of electron correlations in the initial neutral and final ionic states on the electron momentum profiles have been observed.

关键词: electron momentum spectroscopy, electronic structure, electron correlation

Abstract: We present a comprehensive electron momentum spectroscopy study on the electronic structure of trifluorobromomethane. The binding energy spectrum and electron momentum profiles of the entire outer-valence orbitals and the first inner-valence orbital along with several shake-up states were measured by using a high-sensitivity (e, 2e) apparatus at an electron impact energy of 1213 eV. Theoretical calculations employing the density functional theory with B3LYP hybrid functional and the symmetry-adapted cluster configuration-interaction method were performed to interpret the experimental results. Important effects of electron correlations in the initial neutral and final ionic states on the electron momentum profiles have been observed.

Key words: electron momentum spectroscopy, electronic structure, electron correlation

中图分类号: (Molecular excitation and ionization)

34.80.Gs

31.15.ae (Electronic structure and bonding characteristics) 31.15.V- (Electron correlation calculations for atoms, ions and molecules)

Guangqing Chen(陈广庆), Shanshan Niu(牛珊珊), Yaguo Tang(唐亚国), Yuting Zhang(张雨亭), Zhaohui Liu(刘朝辉), Chunkai Xu(徐春凯), Enliang Wang(王恩亮), Xu Shan(单旭), and Xiangjun Chen(陈向军). Electron momentum spectroscopy study on trifluorobromomethane: Electronic structure and electron correlation[J]. 中国物理B, 2025, 34(4): 43401-043401.

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Electron momentum spectroscopy study on trifluorobromomethane: Electronic structure and electron correlation

Electron momentum spectroscopy study on trifluorobromomethane: Electronic structure and electron correlation

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