Theoretical study of core ionized Cr(CO)6
| Autor: | S. Svensson, Christer Enkvist, Sten Lunell, Johnny Bustad |
|---|---|
| Rok vydání: | 1995 |
| Předmět: |
Radiation
Ligand Condensed Matter Physics Antibonding molecular orbital Atomic and Molecular Physics and Optics Spectral line Electronic Optical and Magnetic Materials chemistry.chemical_compound Atomic orbital chemistry Ionization Molecule Physical and Theoretical Chemistry Atomic physics Chromium hexacarbonyl Spectroscopy Excitation |
| Zdroj: | Journal of Electron Spectroscopy and Related Phenomena. 70:233-244 |
| ISSN: | 0368-2048 |
| DOI: | 10.1016/0368-2048(94)02231-3 |
| Popis: | The satellite structure of the C1s and O1s photoelectron spectra of chromium hexacarbonyl Cr(CO) 6 has been calculated by the INDO/CI method and compared with available high resolution core level photoelectron spectra. A reassignment of some of the lines is made. It is found that the satellite structure in both cases is dominated by excitations from metal-ligand bonding to metal-ligand antibonding Me(3d)-π ∗ orbitals, and that these shake-up excitations involve a significant charge transfer to the core ionized ligand from the rest of the molecule. |
| Databáze: | OpenAIRE |
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