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- W2085278775 abstract "The 1s to π∗ resonant excitation oscillator strengths and energies of the inner and outer N atomic sites of NiN2 have been calculated by the 2h2p2h2p CI scheme, using the core excited state SCF relaxed orbitals. A comparison is made with previous theoretical results obtained by using the same CI scheme but with the neutral ground state orbitals or the core ionized state SCF relaxed orbitals. The oscillator strength ratio for the inner and outer N atoms is reversed in comparison to previous results. The strength reflects the empty N2p occupation of the π∗ orbital at the excitation atomic site in the ground state. Use of the core ionized state relaxed orbitals fails because of the larger core relaxation in comparison to the core excited state. The influence of the core relaxation in the resonantly excited state on the spectral features of the DES spectra with variations of adsorbate/substrate systems is also discussed." @default.
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- W2085278775 date "1993-10-01" @default.
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- W2085278775 title "On the resonantly core excited states of the N2/Ni and related systems" @default.
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- W2085278775 doi "https://doi.org/10.1016/0039-6028(93)90144-9" @default.
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