Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
98 (1993), S. 8070-8079
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The carbon and oxygen 1s core excitation spectra of free CO and NiCO are calculated by ab initio 1h1p/1h1p and 2h2p/2h2p configuration interaction (CI) method using an extended basis set. We employed the ground state as well as core–hole relaxed orbitals. For free CO, we obtain a reasonably good description of the electron energy loss spectroscopy (EELS) spectra. The present interpretation of the spectra agrees with others. For NiCO, we obtain a reasonably good description of the near edge x-ray absorption fine structure (NEXAFS) spectra of the CO/Ni(100) system and that of the electron energy loss spectroscopy (EELS) spectra of the gas phase Ni(CO)4 . We show the existence of the Rydberg-derived additional excited states in the NEXAFS spectra of the chemisorbed molecule and give an interpretation of these states. The disappearance of the giant shake-up satellite in the NEXAFS spectra of the adsorbate is explained in terms of the hindrance of the cooperative core–hole screening mechanism in the π* resonantly excited state. The core–hole screening mechanism in the σ* resonantly excited state is also investigated.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.464563
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