丁酮分子内价轨道1a″的电子动量谱学研究  

EMS investigation of inner valance orbital 1a″ for butanone

作　　者：李桂琴[1] 邓景康[1] 李彬[1] 任雪光[1] 宁传刚[1] 张书锋[1] 苏国林[1] 

机构地区：[1]清华大学物理系,北京100084

出　　处：《物理学报》2005年第10期4669-4672,共4页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:19854002;19774037;10274040);教育部博士点基金(批准号:1999000327)资助的课题.~~

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.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.

关 键 词：丁酮 电离能 电子动量谱 内价轨道 电子动量谱仪 价轨道 分子内 谱学研究 密度泛函理论方法 实验工作 

分 类 号：O562.3[理学—原子与分子物理]