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Electron Momentum Spectroscopy of the Frontier Molecular Orbitals of CF2BrCl
Shan Xu,Chen Liqing,Chen Xiangjun*,Yang Xuefeng,Li Zhongjun,Liu Tao,Zheng Yanyou,Xu Kezun
Author NameAffiliationE-mail
Shan Xu Hefei National Laboratory for Physical Sciences at Microscale, Modern Physics Department, University of Science and Technology of China, Hefei230026  
Chen Liqing Hefei National Laboratory for Physical Sciences at Microscale, Modern Physics Department, University of Science and Technology of China, Hefei230026  
Chen Xiangjun* Hefei National Laboratory for Physical Sciences at Microscale, Modern Physics Department, University of Science and Technology of China, Hefei230026 xjun@ustc.edu.cn 
Yang Xuefeng Hefei National Laboratory for Physical Sciences at Microscale, Modern Physics Department, University of Science and Technology of China, Hefei230026  
Li Zhongjun Hefei National Laboratory for Physical Sciences at Microscale, Modern Physics Department, University of Science and Technology of China, Hefei230026  
Liu Tao Hefei National Laboratory for Physical Sciences at Microscale, Modern Physics Department, University of Science and Technology of China, Hefei230026  
Zheng Yanyou Hefei National Laboratory for Physical Sciences at Microscale, Modern Physics Department, University of Science and Technology of China, Hefei230026  
Xu Kezun Hefei National Laboratory for Physical Sciences at Microscale, Modern Physics Department, University of Science and Technology of China, Hefei230026  
Abstract:
The frontier molecular orbitals (HOMO and NHOMO) of CF2BrCl molecule have been firstly investigated by (e,2e) electron momentum spectroscopy. The experimental momentum profiles are compared with the theoretical profiles employing Hartree-Fock and density functional theory with 6-31G and 6-311+G(d) basis sets. Both HF and DFT calculations using 6-311+G(d) basis set can well describe the experiment, whereas those calculated using 6-31G basis set largely underestimate the experiment at the low momentum region. Furthermore, orbital electron density images show that HOMO and NHOMO have a mixed character of the bromine and chlorine lone pairs.
Key words:  Electron momentum spectroscopy, Hartree-Fock, Density functional theory
FundProject:
BrCl分子近域轨道的电子动量谱学研究
单旭,陈丽清,陈向军*,杨学峰,李中军,刘涛,郑延友,徐克尊
摘要:
关键词:  电子动量谱学  Hartree-Fock  密度泛函理论
DOI:10.1088/1674-0068/18/3/295-297
分类号: