Leslie A. Barnes, Marzio Rosi, et al.
The Journal of Chemical Physics
The bonding in the 5,3Σ- and 3Δ states of FeCO, the 3,1Σ+, 3Δ, and 3Π states of NiCO, and the 2Σ+ state of CuCO are analyzed using the constrained space orbital variation (CSOV) technique for both (CASSCF) and SCF wave functions. The bonding is discussed in terms of σ repulsion between the metal 4s and the CO 5σ, CO to metal σ donation when there is an empty or partly occupied dσ orbital and metal to CO 2π* backdonation. The bonding is compared for the different metals and between the different states. © 1986 American Institute of Physics.
Leslie A. Barnes, Marzio Rosi, et al.
The Journal of Chemical Physics
Gianfranco Pacchioni, Giuseppe Cogliandro, et al.
International Journal of Quantum Chemistry
Gianfranco Pacchioni, Carmen Sousa, et al.
Physical Review B
Charles W. Bauschlicher Jr., Constance J. Nelin, et al.
The Journal of Chemical Physics