CASSCF study of bonding in NiCO and FeCO
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A series of CASSCF calculations were performed on the ground states of NiCO and FeCO. The contributions of the sigma/pi interactions are checked by examining the validity of the CASSC calculation to describe the molecule with a particular choice of the active space. The calculation results substantiate that the stability of MCO is determined by a balance between pi donation from the metal 3d(pi) to the CO 2 pi and repulsion between the metal sigma electrons and the CO 5 sigma lone pair and, at the same time, emphasizes the importance of the synergistic sigma/pi interactions between the metal and the CO group. The relative importance of sigma/pi interactions depends on the nature of the metal. In the case of NiCO, it is the pi donation from Ni 3d(pi) to CO 2 pi that makes the largest contribution to the formation of the Ni-CO bond, while in the case of FeCO, it is the correlation of sigma electrons that holds the metal and CO together. (C) 1999 John Wiley & Sons, Inc.
CitationINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY，1999,72（3）：221-231