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An Electron Momentum Spectroscopy Investigation on Outer Valence Orbitals 2e and 4a1 of Trichlorofluoromethane
Yin Xiaofeng ,Chen Xiangjun*,Zhang Xuhuai,Xu Chunkai,Shan Xu,Wei Zheng,Xu Kezun
Author NameAffiliationE-mail
Yin Xiaofeng Laboratory of Bond-Selective Chemistry of Chinese Academy of Science, University of Science and Technology of China, Department of Modern Physics, Hefei 230027  
Chen Xiangjun* Laboratory of Bond-Selective Chemistry of Chinese Academy of Science, University of Science and Technology of China, Department of Modern Physics, Hefei 230027 xjun@ustc.edu.cn 
Zhang Xuhuai Laboratory of Bond-Selective Chemistry of Chinese Academy of Science, University of Science and Technology of China, Department of Modern Physics, Hefei 230027  
Xu Chunkai Laboratory of Bond-Selective Chemistry of Chinese Academy of Science, University of Science and Technology of China, Department of Modern Physics, Hefei 230027  
Shan Xu Laboratory of Bond-Selective Chemistry of Chinese Academy of Science, University of Science and Technology of China, Department of Modern Physics, Hefei 230027  
Wei Zheng Laboratory of Bond-Selective Chemistry of Chinese Academy of Science, University of Science and Technology of China, Department of Modern Physics, Hefei 230027  
Xu Kezun Laboratory of Bond-Selective Chemistry of Chinese Academy of Science, University of Science and Technology of China, Department of Modern Physics, Hefei 230027  
Abstract:
The electron momentum spectra of outer valence orbitals 2e and 4a1of trichlorofluoromethane have been measured by binary (e, 2e) electron momentum spectroscopy at impact energy of 1200 eV plus binding energy and symmetric non-coplanar geometry. The experimental momentum profiles of these two orbitals are compared with theoretical momentum profiles calculated by Hartree-Fock (HF) and Density Functional Theory (DFT) using different-sized basis sets. Generally, DFT calculations reproduce the experimental results better than HF calculations. The characters of 2e and 4a1orbitals are also discussed and shows that 2e is predominantly fluorine lone pair orbital while 4a1C-F bonding orbital.
Key words:  Trichlorofluoromethane, Electron momentum spectroscopy, Hartree-Fock, DFT
FundProject:国家自然科学基金资助项目(10134010,19974040)和高等学校博士学科点专项科研基金(20020358008)资助项目.
CFCl3分子2e和4a1轨道的电子动量谱研究
尹晓峰,陈向军*,张虚怀,徐春凯,单旭,魏征,徐克尊
摘要:
关键词:  CFCl3  电子动量谱  Hartree-Fock  密度泛函
DOI:10.1088/1674-0068/16/4/241-243
分类号: