Valence ionization spectra of group six metal hexacarbonyls studied by the symmetry-adapted cluster-configuration interaction method
作者： Ryoichi Fukuda , Seigo Hayaki , Hiroshi Nakatsuji
DOI: 10.1063/1.3257963
关键词: Atomic physics 、 Ionization energy 、 Tungsten hexacarbonyl 、 Ionization 、 Molar ionization energies of the elements 、 Chromium hexacarbonyl 、 Metal carbonyl 、 Valence (chemistry) 、 Molybdenum hexacarbonyl 、 Chemistry
摘要: The valence ionization spectra up to 20 eV of group six metal carbonyls, chromium hexacarbonyl, molybdenum and tungsten hexacarbonyl were studied by the symmetry-adapted cluster-configuration interaction (SAC-CI) method. assignments are given based on reliable SAC-CI calculations. relativistic effects including spin-orbit important for spectrum W(CO)6. relation between metal-CO distance energies was examined. lowest three carbonyls approximately same because energy dependence length effects. In Cr(CO)6, Cr–CO significantly increases in comparison with Mo(CO)6 W(CO)6 relatively short bond length. effect reduces effective core potential 5d electrons is more efficiently screened as a result ...
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