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中国物理学会期刊

丁酮分子内价轨道1a″的电子动量谱学研究

CSTR: 32037.14.aps.54.4669

EMS investigation of inner valance orbital 1a" for butanone

CSTR: 32037.14.aps.54.4669
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  • 用高分辨率电子动量谱仪进行丁酮分子的结合能谱和内价轨道1a″电子动量谱的实验工作,以及用Hartree-Fock和密度泛函理论方法对1a″轨道电子动量谱的理论研究. 得到了各价轨道的电离能值以及理论计算的总能、偶极矩和1a″轨道的二维密度图. 并比较了内价轨道1a″的电子动量谱的实验和理论计算结果,实验结果与理论计算符合较好.

     

    The binding energy and the spherically averaged momentum distributions of orbital 1a″for butanone have been investigated by high resolution electron momentum spectroscopy (ΔE=1.15eV, Δp=0.1a.u.). The impact energy was 1200eV plus binding energy (i.e. 1206—1242eV) and symmetric non-coplanar kinematics was employed. The experimental binding energy spectra have been compared with published photoelectron spectra. The momentum profile of 1a″ orbital has been compared on a quantitative basis with theoretical calculations using Hartree-Fock method and Density Functional Theory. The position density and momentum density for 1a″ orbital are presented.

     

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