期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 17, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3257963
关键词
bond lengths; carbon compounds; chromium compounds; configuration interactions; molecular electronic states; molybdenum compounds; relativistic corrections; tungsten compounds; valence bands
资金
- Ministry of Education, Culture, Sports, Science and Technology of Japan [14GS0217]
- Grants-in-Aid for Scientific Research [14GS0217] Funding Source: KAKEN
The valence ionization spectra up to 20 eV of group six metal carbonyls, chromium hexacarbonyl, molybdenum hexacarbonyl, and tungsten hexacarbonyl were studied by the symmetry-adapted cluster-configuration interaction (SAC-CI) method. The assignments of the spectra are given based on reliable SAC-CI calculations. The relativistic effects including the spin-orbit effects are important for the ionization spectrum of W(CO)(6). The relation between the metal-CO distance and ionization energies was examined. The lowest ionization energies of the three metal carbonyls are approximately the same because of the energy dependence of the metal-CO length and relativistic effects. In Cr(CO)(6), the Cr-CO interaction significantly increases the lowest ionization energy in comparison with Mo(CO)(6) and W(CO)(6) because of the relatively short metal-CO bond length. The relativistic effect reduces the lowest ionization energy of W(CO)(6) because the effective core potential of 5d electrons is more efficiently screened as a result of the relativistic contraction of the inner electrons.
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