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异二氯乙烯价壳层轨道电子结构的电子动量谱研究
引用本文:王忆纯,牛珊珊,唐亚国,张 钰,单 旭,徐春凯,陈向军.异二氯乙烯价壳层轨道电子结构的电子动量谱研究[J].化学物理学报,2019,32(4):423-430.
作者姓名:王忆纯  牛珊珊  唐亚国  张 钰  单 旭  徐春凯  陈向军
作者单位:中国科学技术大学近代物理系,合肥微尺度物质科学国家研究中心,合肥 230026,中国科学技术大学近代物理系,合肥微尺度物质科学国家研究中心,合肥 230026,中国科学技术大学近代物理系,合肥微尺度物质科学国家研究中心,合肥 230026,中国科学技术大学近代物理系,合肥微尺度物质科学国家研究中心,合肥 230026,中国科学技术大学近代物理系,合肥微尺度物质科学国家研究中心,合肥 230026,中国科学技术大学近代物理系,合肥微尺度物质科学国家研究中心,合肥 230026,中国科学技术大学近代物理系,合肥微尺度物质科学国家研究中心,合肥 230026
摘    要:本文报道了异二氯乙烯分子价壳层轨道电子结构的电子动量谱研究.实验由一台(e,2e)电子动量谱仪在非共面对称的几何条件下开展,入射电子能量为1200 eV.实验获得了异二氯乙烯价壳层各个轨道的电离能谱和电子动量分布.采用Hartree-Fock方法和密度泛函方法结果与实验数据基本一致.研究发现,干涉效应会对2a_2和5b_2这两个Cl孤对电子轨道的电子动量分布产生显著影响.

关 键 词:电子动量谱,价壳层轨道,孤对电子轨道,干涉效应
收稿时间:2019/3/22 0:00:00

Electron Momentum Spectroscopy Investigation on Electronic Structure of Iso-dichloroethylene Valence Shell
Yi-chun Wang,Shan-shan Niu,Ya-guo Tang,Yu Zhang,Xu Shan,Chun-kai Xu and Xiang-jun Chen.Electron Momentum Spectroscopy Investigation on Electronic Structure of Iso-dichloroethylene Valence Shell[J].Chinese Journal of Chemical Physics,2019,32(4):423-430.
Authors:Yi-chun Wang  Shan-shan Niu  Ya-guo Tang  Yu Zhang  Xu Shan  Chun-kai Xu and Xiang-jun Chen
Institution:Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China,Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China,Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China,Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China,Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China,Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China and Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China
Abstract:Here an electron momentum spectroscopy study on the electronic structure of valence shell of iso-dichloroethylene molecule is reported. The experiment is carried out with a binary (e, 2e) spectrometer at incident electron energy of 1200 eV, employing noncoplanar symmetric arrangement. The binding energy spectra and electron momentum distributions (EMDs) of iso-dichloroethylene valence shell have been obtained. Theoretical EMDs are predicted with both Hartree-Fock and density functional theory methods, generally indicating good agreements with the measurement results. The interference effect is observed to significantly influence the EMDs of 2a2 and 5b2 Cl lone-pair orbitals.
Keywords:Electron momentum spectroscopy  Valence orbital  Lone-pair orbital  Interference effect
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