Many-body calculations of the core excitation spectra of CO and NiCO: Disappearance of the giant shake-up satellite
作者： M. Ohno , P. Decleva
DOI: 10.1063/1.464563
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摘要: The carbon and oxygen 1s core excitation spectra of free CO NiCO are calculated by ab initio 1h1p/1h1p 2h2p/2h2p configuration interaction (CI) method using an extended basis set. We employed the ground state as well core–hole relaxed orbitals. For CO, we obtain a reasonably good description electron energy loss spectroscopy (EELS) spectra. present interpretation agrees with others. NiCO, near edge x‐ray absorption fine structure (NEXAFS) CO/Ni(100) system that gas phase Ni(CO)4 . show existence Rydberg‐derived additional excited states in NEXAFS chemisorbed molecule give these states. disappearance giant shake‐up satellite adsorbate is explained terms hindrance cooperative screening mechanism π* resonan...
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