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Experimental and theoretical study on electronic structure of toluene by electron momentum spectroscopy |
| Guangqing Chen(陈广庆)1, Tuo Liu(刘拓)1, Yuting Zhang(张雨亭)1, Chenghong Zou(邹成宏)1, Maomao Gong(宫毛毛)2,†, Song-Bin Zhang(张松斌)2, Chunkai Xu(徐春凯)1, Enliang Wang(王恩亮)1, Xu Shan(单旭)1,‡, and Xiangjun Chen(陈向军)1 |
1 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;
2 School of Physics and Information Technology, Shaanxi Normal University, Xi'an 710119, China |
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Abstract The binding energy spectra and electron momentum distributions (EMDs) of valence orbitals in toluene molecule were measured by (e, 2e) electron momentum spectrometer. A comprehensive analysis of molecular vibrational effects on the EMDs was conducted through harmonic analytical quantum mechanical approach calculations and molecular dynamics simulations within the plane wave impulse approximation (PWIA). Furthermore, the multicenter three-distorted-wave method was employed to investigate the validity of the PWIA. A comparison between experimental measurements and theoretical predictions demonstrates that molecular vibrations have negligible effects on the EMDs, whereas the distorted-wave effects are obvious, particularly in large momentum regions.
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Received: 16 April 2025
Revised: 09 May 2025
Accepted manuscript online: 27 May 2025
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PACS:
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34.80.Gs
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(Molecular excitation and ionization)
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31.15.ae
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(Electronic structure and bonding characteristics)
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31.15.V-
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(Electron correlation calculations for atoms, ions and molecules)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 12127804) and the Supercomputing Center of University of Science and Technology of China. |
Corresponding Authors:
Maomao Gong, Xu Shan
E-mail: gongmm@snnu.edu.cn;xshan@ustc.edu.cn
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| About author: 2025-113402-250670.pdf |
Cite this article:
Guangqing Chen(陈广庆), Tuo Liu(刘拓), Yuting Zhang(张雨亭), Chenghong Zou(邹成宏), Maomao Gong(宫毛毛), Song-Bin Zhang(张松斌), Chunkai Xu(徐春凯), Enliang Wang(王恩亮), Xu Shan(单旭), and Xiangjun Chen(陈向军) Experimental and theoretical study on electronic structure of toluene by electron momentum spectroscopy 2025 Chin. Phys. B 34 113402
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