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• W2076819461 abstract "To investigate the dependence of ligand core-hole spectra on the electronic structure of the metal, we performed the ab initio 2h2p/3h2p configuration interaction (CI) calculation of the core-hole spectra of PdCO and Pd2CO molecules, using an extended basis set. The main line is the one-hole state and takes a much larger intensity than for NiCO and NiN2 but still smaller than for free CO. As in the case of NiCO and NiN2, for both PdCO and Pd2CO the π charge-transfer shakeup satellite of a small intensity is obtained. The most striking spectral feature of PdCO and Pd2CO which differs from NiCO and NiN2 is the absence of the 5 eV giant σ shakeup satellite in the carbon spectra of PdCO and Pd2CO. For PdCO the corresponding oxygen satellite of small intensity is shifted toward the higher energy (around 8 eV). This oxygen satellite is missing in Pd2CO. For the core-hole spectra of the CO/Pd(100) system which are not available, we expect satellite lines of small intensity around 10 eV. The absence and enhancement of the giant satellite in the core-hole spectra for the CO/Ni, N2/Ni, and CO/Pd systems are explained in terms of the different degree of the dσ-s hybrid and s-d promotion in the ground and ionized states." @default.
• W2076819461 created "2016-06-24" @default.
• W2076819461 creator A5021573178 @default.
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• W2076819461 date "1992-06-01" @default.
• W2076819461 modified "2023-10-14" @default.
• W2076819461 title "Giant satellite in the x‐ray photoelectron spectroscopy core‐hole spectra of adsorbates" @default.
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• W2076819461 doi "https://doi.org/10.1063/1.462314" @default.
• W2076819461 hasPublicationYear "1992" @default.
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