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Electron Momentum Spectroscopy of Valence Orbitals of n-Propyl Iodide: Spin-Orbit Coupling Effect and Intramolecular Orbital Interaction
En-liangWang*,Yu-feng Shi,Xu Shan*,Hong-jiang Yang,Wei Zhang,Xiang-jun Chen
Author NameAffiliationE-mail
En-liangWang* 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 elwang@ustc.edu.cn 
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, ChinaSynergetic Innovation Center of Quantum Information and Quantum 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 
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, ChinaSynergetic Innovation Center of Quantum Information and Quantum 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, ChinaSynergetic Innovation Center of Quantum Information and Quantum 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 spectrum and electron momentum distributions for the outer valence orbitals of n-propyl iodide molecule have been measured using the electron momentum spectrometer employing non-coplanar asymmetric geometry at impact energy of 2.5 keV plus binding energy. The ionization bands have been assigned in detail via the high accuracy SACCI general-R method calculation and the experimental momentum profiles are compared with the theoretical ones calculated by Hartree-Fock and B3LYP/aug-cc-pVTZ(C,H)6-311G??(I). The spin-orbit coupling effect and intramolecular orbital interaction have been analyzed for the outermost two bands, which are assigned to the iodine 5p lone pairs, using NBO method and non-relativistic as well as relativistic calculations. It is found that both of the interactions will lead to the observed differences in electron momentum distributions. The experimental results agree with the relativistic theoretical momentum profiles, indicating that the spin-orbit coupling effect dominates in n-propyl iodide molecule.
Key words:  n-Propyl iodide, Electron momentum spectroscopy, Spin-orbit coupling effect, Intramolecular orbital interaction
FundProject:
1-碘丙烷分子的电子动量谱学研究:自旋-轨道耦合效应与分子内轨道相互作用
王恩亮*,史钰峰,单旭*,阳弘江,张卫,陈向军
摘要:
利用不对称不共面电子动量谱仪,在2.5 keV碰撞能量下,采用高精度的SAC-CI方法计算了1-碘丙烷分子束缚能谱,同时采用Hartree-Fock、B3LYP/aug-cc-pVTZ(C,H)6-311G**(I)方法计算其电子动量分布. 并对电离能峰进行了标示. 结合非相对论与相对论计算方法以及自然键轨道分析,对最外层两个轨道(碘的5p孤对)的自旋-轨道耦合效应与分子内轨道相互作用进行了比较. 两种相互作用对电子动量分布的不同影响是可观的. 实验结果与相对论计算的结果一致,表明1-碘丙烷分子内自旋-轨道耦合效应占主导.
关键词:  1-碘丙烷,电子动量谱学,自旋-轨道耦合效应,分子内轨道相互作用
DOI:10.1063/1674-0068/27/05/503-511
分类号: