引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 692次   下载 909 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Electron Momentum Spectroscopy Investigation on the 2b and 3a Orbitals of Cyclohexene
Ren Xueguang,Zhang Shufeng,Su Guolin,Ning Chuangang,Zhou Hui,Li Bin,Huang Feng,Li Guiqin,Deng Jingkang*
Author NameAffiliationE-mail
Ren Xueguang Department of Physics, Tsinghua University, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education, Beijing 100084  
Zhang Shufeng Department of Physics, Tsinghua University, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education, Beijing 100084  
Su Guolin Department of Physics, Tsinghua University, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education, Beijing 100084  
Ning Chuangang Department of Physics, Tsinghua University, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education, Beijing 100084  
Zhou Hui Department of Physics, Tsinghua University, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education, Beijing 100084  
Li Bin Department of Physics, Tsinghua University, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education, Beijing 100084  
Huang Feng Department of Physics, Tsinghua University, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education, Beijing 100084  
Li Guiqin Department of Physics, Tsinghua University, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education, Beijing 100084  
Deng Jingkang* Department of Physics, Tsinghua University, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education, Beijing 100084 djk-dmp@tsinghua.edu.cn 
Abstract:
The electron momentum profile for inner valence orbitals 2b and 3a of cyclohexene (C6H10) was firstly studied by the binary (e,2e) electron momentum spectroscopy (EMS), at the impact energy of 1200 eV plus binding energy using symmetric non-coplanar kinematics. The complete valence shell binding energy spectrum of C6H10 was also obtained. The experimental momentum profile of the summed orbitals was compared with Hartree Fock (HF) and density functional theory (DFT) methods with various basis sets. The experimental measurement was well described by the HF and DFT calculations except for the low-p region (p<0.25 a.u.). Experimental small “turn-up” effects of momentum profile in the low-p region could be due to the distorted wave effects.
Key words:  Cyclohexene, Electron momentum spectroscopy, Hartree-Fock, DFT
FundProject:
环己烯分子2b和3a轨道的电子动量谱学研究
任雪光,张书锋,苏国林,宁传刚,周晖,李彬,黄峰,李桂琴,邓景康*
摘要:
报道了环己烯(C6H10)分子2b和3a轨道电子动量谱的首次研究,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的能量多道型电子动量谱仪下完成,入射电子的能量为1200 eV加结合能.通过Hartree-Fock和密度泛函方法计算得到了C6H10分子2b和3a轨道的动量谱,在动量大于0.25 a.u.区域理论与实验结果符合较好,实验结果与理论计算相比在低动量端出现"上翘"的现象,这可能是由于分子的扭曲波效应引起的.
关键词:  环己烯  电子动量谱  Hartree-Fock  密度泛函
DOI:10.1088/1674-0068/18/5/665-669
分类号: