| Original Articles |
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Highest Occupied Molecular Orbital of Cyclopentanone by Binary (e, 2e) Spectroscopy |
| ZHANG Shu-Feng;NING Chuan-Gang;DENG Jing-Kang;REN Xue-Guang;SU Guo-Lin;YANG Tie-Cheng;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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ZHANG Shu-Feng, NING Chuan-Gang, DENG Jing-Kang et al 2006 Chin. Phys. Lett. 23 583-596 |
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Abstract We report the first measurements of the momentum profiles of highest occupied molecular orbital (HOMO) and the complete valence shell binding energy spectra of cyclopentanone with impact energies of 600 and 1200eV by a binary (e, 2e) spectrometer. The experimental momentum profiles of the HOMO orbital are compared with the theoretical momentum distribution calculated using the Hartree--Fock and density functional theory methods with various basis sets. However, none of these calculations gives a completely satisfactory description of the momentum distributions of the HOMO 7b2. The inadequacy of the calculations could result in the intensity difference of the second maximum at p～1.2a.u. between the experiment and the theory. The discrepancy between experimental and theoretical data in the low-momentum region is explained with the distorted wave effect.
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| Keywords:
33.15.Ry
34.80.Gs
36.20.Kd
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Published: 01 March 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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