Interpretation of Shake-up Satellites in the X-Ray Photoelectron Spectra of Small Hydride Molecules by One-Center-Expansion <I>ab initio</I> Calculation with Equivalent-Core Approximation
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概要
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One-center-expansion <I>ab initio</I> calculations with STO basis set were carried out on H<SUB>2</SUB>O, NH<SUB>3</SUB>, CH<SUB>4</SUB> and BH<SUB>3</SUB>, to estimate the energies and probabilities of shake-up processes accompanying the photoionization of a core level. A method based on equivalent-core approximation and that based on configuration interaction procedure were applied to obtain wave functions of core-hole ions. It is shown that the calculations by the former method yield very satisfactory results, not only for the core ionization potential, but also for the energies and intensities of shake-up satellites.
- 公益社団法人 日本化学会の論文
著者
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Ohta Toshiaki
Department Of Chemistry Faculty Of Science University Of Tokyo
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Fujikawa Takashi
Department of Chemistry, Faculty of Science, The University of Tokyo
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Kuroda Haruo
Department of Chemistry and Research Center for Spectrochemistry, Faculty of Science, The University of Tokyo
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Aoyama Tomoo
Department of Chemistry, Faculty of Science, University of Tokyo
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