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- W1488775972 abstract "We performed the ab‐initio 2h‐2p/3h2p CI calculations of core hole spectra of NiCO and NiN2 using an extended basis set. The main line satellite line energy separations and intensity ratios of the new high resolution XPS core hole spectra of the CO/Ni(100) and N2/Ni(100) systems are well reproduced by the present calculations. We give a new interpretation of the 2.1,5.5 and 8.5 eV satellite lines. For the N2/Ni(100) system, the present calculations confirm the interpretation that the N core peak splitting is due to two inequivalent N atoms and the binding energy of the outer N atoms is smaller than the inner N atom. For the weakly coupled N2/Ni system where the π bonding is much weaker than for the strongly coupled CO/Ni system, the σ to σ* excitation associated with the local metal configurational changes becomes much more significant. The importance of this excitation is pointed out." @default.
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- W1488775972 date "1992-01-01" @default.
- W1488775972 modified "2023-09-24" @default.
- W1488775972 title "Dynamics of core hole excitations in adsorbates" @default.
- W1488775972 doi "https://doi.org/10.1063/1.42534" @default.
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