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Electron Momentum Distributions for 4a1 Orbitals of CFxCl4-x in Low Momentum Region: a Possible Evidence of Molecular Geometry Distortion
Xu Shan,Chun-kai Xu,Xiao-feng Yin,Li-xia Zhou,Ke-zun Xu,Xiang-jun Chen*
Author NameAffiliationE-mail
Xu Shan Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China  
Chun-kai Xu Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China  
Xiao-feng Yin Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China  
Li-xia Zhou Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China  
Ke-zun Xu Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China  
Xiang-jun Chen* Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China xjun@ustc.edu.cn 
Abstract:
Electron momentum distributions for 4a1 orbitals of serial freon molecules CF3Cl, CF2Cl2,and CFCl3 (CFxCl4-x, x=1~3) have been reanalyzed due to the severe discrepancies between theory and experiment in low momentum region. The tentative calculations using equilibrium geometries of molecular ions have exhibited a great improvement in agreement with the experimental data, which suggests that the molecular geometry distortion may be responsible for the observed high intensities at p<0.5 a.u.. Further analyses show that the severe discrepancies at low momentum region mainly arise from the influence of molecular geometry distortion on C-Cl bonding electron density distributions.
Key words:  (e, 2e), Electron momentum spectroscopy, Molecular geometry distortion, Electron density distribution
FundProject:
Electron Momentum Distributions for 4a1 Orbitals of CFxCl4-x in Low Momentum Region: a Possible Evidence of Molecular Geometry Distortion
单旭,徐春凯,尹晓峰,周丽霞,徐克尊,陈向军*
摘要:
由于低动量区域理论和实验的严重差异,重新分析了系列氟利昂分子CF3Cl、CF2Cl2和CFCl3 (CFxCl4-x, x=1~3)的4a1轨道的电子动量分布. 利用分子离子的平衡几何构型计算得到的动量分布很大地改善了,与实验数据之间的吻合,这一结果表明在p<0.5 a.u.区域实验观测到的偏高的动量分布值可能是电离瞬间分子构型的扭曲带来的. 进一步的分
关键词:  (e, 2e),电子动量谱学,分子构型扭曲,电子密度分布
DOI:10.1088/1674-0068/22/06/642-648
分类号: