Electronic structure and bonding of transition metal complexes MCO (M Ru, Os)
1989; Elsevier BV; Volume: 198; Linguagem: Inglês
10.1016/0022-2860(89)80040-7
ISSN1872-8014
AutoresA. Daoudi, M. Suard, J.-C. Barthelat, G. Berthier,
Tópico(s)Catalytic Processes in Materials Science
ResumoRelativistic pseudo-potentials have been determined for ruthenium and osmium with the object of studying the electronic structures of RuCO and OsCO systems by SCF-CI calculations using the CIPSI iterative method. Linear RuCO and OsCO have 3∑− ground states and 5∑− first-excited states, bonded with respect to their corresponding asymptotes, as does their iron analogue FeCO; however, RuCO is found to be correlated with a Ru atom in the d8 configuration, at variance with the d7s1 configuration of metal in FeCO and OsCO.
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