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Electron Momentum Spectroscopy of Outer Valence Orbitals of 2-Fluoroethanol
Yu-feng Shi,Xu Shan*,En-liang Wang,Hong-jiang Yang,Wei Zhang,Xiang-jun Chen
Author NameAffiliationE-mail
Yu-feng Shi Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China  
Xu Shan* Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, ChinaSynergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China xshan@ustc.edu.cn 
En-liang Wang Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, ChinaSynergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China  
Hong-jiang Yang Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China  
Wei Zhang Hefei National Laboratory for Physical Sciences at the 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 the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, ChinaSynergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China  
Abstract:
The binding energy spectra and electron momentum distributions for the outer valence molecular orbitals of gaseous 2-fluoroethanol have been measured by the non-coplanar asymmetric (e, 2e) spectrometer at impact energy of 2.5 keV plus binding energy. The quantitative calculations of the ionization energies and the relevant molecular orbitals have been carried out by using the outer-valence Green’s function method and the density functional theory with B3LYP hybrid functional. The observed ionization bands in binding energy spectra, as well as the previous photoelectron spectrum which was not assigned, have been assigned for the first time through the comparison between experiment and theory. In general, the theoretical electron momentum distributions calculated by B3LYP method with aug-cc-pVTZ basis set are in line with the experimental ones when taking into account the Boltzmannweighted thermo-statistical abundances of five conformers of 2-fluoroethanol.
Key words:  (e, 2e) Electron momentum spectroscopy, 2-Fluoroethanol, Conformer, Density functional theory
FundProject:
2-氟乙醇分子外价轨道的电子动量谱学
史钰峰,单旭*,王恩亮,阳弘江,张卫,陈向军
摘要:
利用不共面不对称(e,2e)谱仪测量了2-氟乙醇分子外价分子轨道的束缚能谱和电子动量分布,并用外价格林函数方法和密度泛函理论计算了分子的电离能和轨道波函数. 通过理论计算与实验结果的比较,明确标识了实验测量的电离能谱. 考虑了2-氟乙醇分子五种异构体的玻尔兹曼热力学统计权重后,理论计算的电子动量分布能够较好地解释实验测量结果.
关键词:  (e,2e)电子动量谱学,2-氟乙醇,构象异构体,密度泛函理论
DOI:10.1063/1674-0068/28/cjcp1410175
分类号: