| Experimental and calculated momentum densities for the complete valence orbitals of the antimicrobial agent diacetyl |
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| 作者姓名： | 苏国林 任雪光 张书锋 宁传刚 周晖 李彬 李桂琴 邓景康 |
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| 作者单位： | Department of Physics, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education,Tsinghua University, Beijing 100084,
China;Department of Physics, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education,Tsinghua University, Beijing 100084,
China;Department of Physics, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education,Tsinghua University, Beijing 100084,
China;Department of Physics, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education,Tsinghua University, Beijing 100084,
China;Department of Physics, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education,Tsinghua University, Beijing 100084,
China;Department of Physics, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education,Tsinghua University, Beijing 100084,
China;Department of Physics, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education,Tsinghua University, Beijing 100084,
China;Department of Physics, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education,Tsinghua University, Beijing 100084,
China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant Nos 19854002, 19774037 and 10274040) and the Research Fund for the Doctoral Program Foundation of Institution of Higher Education of China (Grant No 1999000327). |
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| 摘 要： | The first electronic structural study of the complete valence shell binding energy spectra of the antimicrobial agent diacetyl, encompassing both the outer and inner valence regions, is reported. The binding energy spectra as well as the individual orbital momentum profiles have been measured by using a high resolution （e, 2e） electron momentum spectrometer （EMS） at an impact energy of 1200eV plus the binding energy, and using symmetric noncoplanar kinematics. The experimental orbital electron momentum profiles are compared with self-consistent field （SCF） theoretical profiles calculated using the Hartree-Fock approximation and Density Functional theory predictions in the target Kohn-Sham approximation which includes some treatment of correlation via the exchange and correlation potentials with a range of basis sets. The pole strengths of the main ionization peaks from the inner valence orbitals are estimated.
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| 关 键 词： | 联乙醯 电离能量 电子外形 原子轨道 |
| 收稿时间： | 2005-05-10 |
| 修稿时间： | 2005-05-102005-05-30 |
Experimental and calculated momentum densities for the complete valence orbitals of the antimicrobial agent diacetyl |
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| Su Guo-Lin,Ren Xue-Guang,Zhang Shu-Feng,Ning Chuan-Gang,Zhou Hui,Li Bin,Li Gui-Qin and Deng Jing-Kang.Experimental and calculated momentum densities for the complete valence orbitals of the antimicrobial agent diacetyl[J].Chinese Physics B,2005,14(10):1966-1973. |
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| Authors: | Su Guo-Lin Ren Xue-Guang Zhang Shu-Feng Ning Chuan-Gang Zhou Hui Li Bin Li Gui-Qin and Deng Jing-Kang |
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| Institution: | Department of Physics, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education,Tsinghua University, Beijing 100084,
China |
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| Abstract: | The first electronic structural study of the complete valence shell binding energy spectra of the antimicrobial agent diacetyl, encompassing both the outer and inner valence regions, is reported. The binding energy spectra as well as the individual orbital momentum profiles have been measured by using a high resolution (e, 2e) electron momentum spectrometer (EMS) at an impact energy of 1200eV plus the binding energy, and using symmetric noncoplanar kinematics. The experimental orbital electron momentum profiles are compared with self-consistent field (SCF) theoretical profiles calculated using the Hartree--Fock approximation and Density Functional theory predictions in the target Kohn-Sham approximation which includes some treatment of correlation via the exchange and correlation potentials with a range of basis sets. The pole strengths of the main ionization peaks from the inner valence orbitals are estimated. |
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| Keywords: | diacetyl ionization energy electron momentum profiles electron correlation effects |
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