Experimental and Theoretical Investigation of Valence Orbitals in 1,4-Dioxane by Electron momentum Spectroscopy
YANG Tie-Cheng, NING Chuan-Gang, SU Guo-Lin, DENG Jing-Kang, ZHANG Shu-Feng, REN Xue-Guang, HUANG Yan-Ru
Department of Physics and Key Laboratory of Atomic and Molecular NanoSciences of MOE, Tsinghua University, Beijing 100084
Experimental and Theoretical Investigation of Valence Orbitals in 1,4-Dioxane by Electron momentum Spectroscopy
YANG Tie-Cheng;NING Chuan-Gang;SU Guo-Lin;DENG Jing-Kang;ZHANG Shu-Feng;REN Xue-Guang;HUANG Yan-Ru
Department of Physics and Key Laboratory of Atomic and Molecular NanoSciences of MOE, Tsinghua University, Beijing 100084
关键词 ：
33.15.Ry ,
34.80.Gs ,
36.20.Kd
Abstract ： The binding energy spectrum of all valence orbitals and the momentum distributions of highest occupied molecular orbital (HOMO: 8ag , 7bu +7ag , 4bu , 2bg +4ag and 2au in 1, 4-dioxane are investigated by electron momentum spectroscopy (EMS) with 600eV impact energy. The experimental results are consistent with theoretical calculations of C2h chair conformation using the Hartree--Fock method and density functional theory with 6-311++G and AUG-CC-PVTZ basis sets.
Key words ：
33.15.Ry
34.80.Gs
36.20.Kd
出版日期: 2006-05-01
:
33.15.Ry
(Ionization potentials, electron affinities, molecular core binding energy)
34.80.Gs
(Molecular excitation and ionization)
36.20.Kd
(Electronic structure and spectra)
引用本文:
YANG Tie-Cheng;NING Chuan-Gang;SU Guo-Lin;DENG Jing-Kang;ZHANG Shu-Feng;REN Xue-Guang;HUANG Yan-Ru. Experimental and Theoretical Investigation of Valence Orbitals in 1,4-Dioxane by Electron momentum Spectroscopy[J]. 中国物理快报, 2006, 23(5): 1157-1160.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2006/V23/I5/1157
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