Multiple-scattering calculations for 1s photoelectron angular distributions from single oriented molecules in the energy region above 50 eV |
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Authors: | Misato Kazama Hiroshi Shinotsuka Takashi Fujikawa Mauro Stener Piero Decleva Jun-ichi Adachi Tomoya Mizuno Akira Yagishita |
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Affiliation: | 1. Graduate School of Advanced Integration Science, Chiba University, 1-33 Yayoi-cho, Inage, Chiba 263-8522, Japan;2. Dipartimento di Scienze Chimiche, Universita di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy;3. Photon Factory, Institute of Materials Structure Science, KEK, 1-1 Oho, Tsukuba, Ibaraki 305-0801, Japan |
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Abstract: | 1s photoelectron angular distributions from fixed-in-space CO2, NO2, BF3 and CH3F molecules have been calculated by X-ray photoelectron diffraction (XPD) theory with muffin-tin-type molecular potential. For all the molecules, the calculated results show good agreements with those by density functional theory in the energy region ?100 eV. Furthermore, for all the molecules experimental data on the angular distributions in such energy region are well reproduced by the XPD theory. These intensive studies lead to a rather general rule that the XPD theory is an adequate tool to describe high-energy photoelectron angular distributions for any single oriented molecules. |
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Keywords: | Photoelectron angular distribution X-ray photoelectron diffraction Multiple-scattering theory Optical potential |
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