Core-hole screening in adsorbates was studied by the example of the View the MathML source chemisorption system. The C 1s and O 1s core-hole spectra of a linear NiCO cluster used as a model of the system were obtained by large-scale ab-initio configuration interaction (CI) calculations. The computed spectra are consistent with the experimental ones of the View the MathML source system. Contrary to the previous restricted CI calculations (Surf. Sci. 258 (1991) 91; Chem. Phys. 156 (1991) 309), our results show that the screening mechanism of the core hole on the ligand atoms is dominantly metal-ligand π→π∗ charge transfer.
On core hole screening in chemisorption systems
TARANTELLI, Francesco
1997
Abstract
Core-hole screening in adsorbates was studied by the example of the View the MathML source chemisorption system. The C 1s and O 1s core-hole spectra of a linear NiCO cluster used as a model of the system were obtained by large-scale ab-initio configuration interaction (CI) calculations. The computed spectra are consistent with the experimental ones of the View the MathML source system. Contrary to the previous restricted CI calculations (Surf. Sci. 258 (1991) 91; Chem. Phys. 156 (1991) 309), our results show that the screening mechanism of the core hole on the ligand atoms is dominantly metal-ligand π→π∗ charge transfer.File in questo prodotto:
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