| 萘分子最高占据轨道和次最高占据轨道的电子动量谱学研究 |
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| 引用本文： | 石砳磊,刘昆,宁传刚,邓景康.萘分子最高占据轨道和次最高占据轨道的电子动量谱学研究[J].中国科学:物理学 力学 天文学,2011(4):421-426. |
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| 作者姓名： | 石砳磊 刘昆 宁传刚 邓景康 |
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| 作者单位： | 清华大学物理系原子分子纳米科学教育部重点实验室; |
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| 基金项目： | 国家自然科学基金(批准号:11074144,10874097,10704046); 高等学校博士学科点专项科研基金(编号:20070003146)资助项目 |
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| 摘 要： | 利用高分辨率的第三代电子动量谱仪研究了萘(C10H8)分子的最高占据轨道1au和次最高占据轨道2b3u的电子动量谱,给出了外价轨道的电离能谱信息.实验在非共面对称几何条件下完成,入射电子的能量为1500eV加结合能.通过Hartree-Fock和密度泛函方法计算得到了萘分子1au和2b3u轨道的动量谱,理论与实验结果在低动量区(p<0.25a.u.)以外符合很好,低动量区的上翘现象应缘于扭曲波效应,将在下一步实验中证实这一推断.
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| 关 键 词： | 萘 电子动量谱学 Hartree-Fock理论 密度泛函理论 |
Electron momentum spectroscopy investigation of the HOMO and N-HOMO obitals of naphthalene |
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| SHI LeLei,LIU Kun,NING ChuanGang & DENG JingKang.Electron momentum spectroscopy investigation of the HOMO and N-HOMO obitals of naphthalene[J].Scientia Sinica Pysica,Mechanica & Astronomica,2011(4):421-426. |
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| Authors: | SHI LeLei LIU Kun NING ChuanGang & DENG JingKang |
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| Institution: | SHI LeLei,LIU Kun,NING ChuanGang & DENG JingKang Department of Physics and Key Laboratory of Atomic and Molecular NanoSciences of MOE,Tsinghua University,Beijing 100084,China |
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| Abstract: | The electron momentum profiles for 1a u and 2b 3u orbitals of naphthalene (C 10 H 8 ) were firstly studied by the binary (e, 2e) electron momentum spectroscopy (EMS), at the impact energy of 1500 eV plus binding energy. The outer valence shell binding energy spectrum of naphthalene was obtained. The experimental momentum profiles of the highest occupied molecular orbital (HOMO) and the next-HOMO were compared with Hartree-Fock (HF) and density functional theory (DFT). The experimental measurement was well d... |
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| Keywords: | naphthalene electron momentum spectroscopy hartree-fock method density functional theory |
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