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Electron Momentum Distributions of the Highest Occupied Molecular Orbital of CF3Br: Delocalization of Halogen Lone-Pair Orbitals
引用本文:吴兴举,陈向军,陈丽清,李中军,杨学峰,单旭,郑延友,徐克尊.Electron Momentum Distributions of the Highest Occupied Molecular Orbital of CF3Br: Delocalization of Halogen Lone-Pair Orbitals[J].中国物理快报,2005,22(7):1649-1651.
作者姓名:吴兴举  陈向军  陈丽清  李中军  杨学峰  单旭  郑延友  徐克尊
作者单位:HefeiNationalLaboratoryforPhysicalSciencesatMicroscale,DepartmentofModernPhysics,UniversityofScienceandTechnologyofChina,Hefei230026
摘    要:The highest occupied molecular orbital (HOMO) of trifluorobromomethane (CF3Br) is studied by binary (e,2e)electron momentum spectroscopy. The experimental momentum profile of the HOMO is compared with the Hartree-Fock (HF) and density functional theory (DFT-B3LYP) calculations. The calculated results largely depend on the size of basis sets rather than theoretical methods. Both the HF and DFT calculations using the 6-311 G^** basis set give a good explanation to the experiment. Delocalization of halogen lone-pair orbitals in the series molecules CF3X (X=F, Cl, Br) has been investigated.

关 键 词:电子动量分布  分子轨道  溴三氟碳  卤素独立对
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