【摘要】 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.更多还原

【Abstract】 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.更多还原