环戊烯分子内价轨道1a′的电子动量谱学研究  

An electron momentum spectroscopy investigation on the 1a′ inner valence orbital of cyclopentene

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

机构地区：[1]清华大学物理系原子分子纳米科学教育部重点实验室,北京100084

出　　处：《物理学报》2005年第9期4108-4112,共5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：报道了环戊烯(C5H8)分子1a′轨道的电子动量谱,并且给出了价轨道的电离能谱信息.实验在非共面对称几何条件下用能量多道型电子动量谱仪完成,入射电子的能量为1200eV加结合能.通过HartreeFock和密度泛函方法计算得到了C5H8分子1a′轨道的动量谱.对1a′轨道的电子动量谱的实验值和理论计算进行了比较,得到了该轨道的极强度(polestrength)的信息.The ionization energy spectrum and the spherically averaged momentum distribution of 1a＇ inner valance orbital for cyclopentene have been investigated by using a high resolution （△E = 1.15eV, △p ≈ 0.1a. u.） electron momentum spectrometer. The impact energy was 1200eV plus binding energy （i. e. 1202-1234eV） and a symmetric non-coplanar kinematics was employed. The experimental momentum profile of the 1a＇ inner valence orbital is obtained and compared with the theoretical momentum distributions calculated by using Hartree-Fock and density functional theory methods with the basis sets STO-3G, 6-31G, 6-311 ＋ ＋ G＊＊ and aug-cc-pVTZ. The pole strength of the 1a＇ inner valence orbital is estimated and the electron correlation effects are discussed.

关 键 词：环戊烯 内价轨道 电离能 电子动量谱 电子关联效应 电子动量谱仪 价轨道 分子内 谱学研究 密度泛函方法 理论计算 几何条件 电离能谱 

分 类 号：O561.3[理学—原子与分子物理]