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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 |
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| Cite this article: |
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YANG Tie-Cheng, NING Chuan-Gang, SU Guo-Lin et al 2006 Chin. Phys. Lett. 23 1157-1160 |
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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.
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| Keywords:
33.15.Ry
34.80.Gs
36.20.Kd
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Published: 01 May 2006
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| PACS: |
33.15.Ry
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(Ionization potentials, electron affinities, molecular core binding energy)
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34.80.Gs
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(Molecular excitation and ionization)
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36.20.Kd
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(Electronic structure and spectra)
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