Hartree-Fock-Slater calculations of the ESCA chemical shifts for transition metal atoms.
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概要
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Hartree-Fock-Slater calculations have been carried out for inner-shell orbitals of some transition metal atoms (Ni, Rh, and Pt), and the core ionization energies computed by the transition state approximation. It is found that the ionization energy shifts do not conform to the conventional charge-potential approximation; the electron populations in individual valence d and s orbitals need to be considered separately.
- 公益社団法人 日本化学会の論文
著者
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Tatsumi Kazuyuki
Department Of Chemistry Graduate School Of Science And Research Center For Materials Science Nagoya
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Fueno Takayuki
Department of Synthetic Chemistry Kyoto University
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