The nature of the bonding in XCO for X=Fe, Ni, and Cu
- 1 July 1986
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 85 (1) , 354-364
- https://doi.org/10.1063/1.451610
Abstract
The bonding in the 5,3Σ− and 3Δ states of FeCO, the 3,1Σ+, 3Δ, and 3 Π 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.Keywords
This publication has 18 references indexed in Scilit:
- The effect of electron correlation on the metal-ligand interaction in iron pentacarbonyl (Fe(CO)5)The Journal of Physical Chemistry, 1985
- Interaction between nickel and the ligand groups carbonyl, water, and phosphineThe Journal of Physical Chemistry, 1985
- On the similarity and differences for N2 and CO on NiChemical Physics Letters, 1985
- Transition metal oxides: CrO, MoO, NiO, PdO, AgOThe Journal of Chemical Physics, 1985
- The nature of the metal–CO interaction and bondingJournal of Vacuum Science & Technology A, 1984
- Bonding of CO to metal surfaces: A new interpretationPhysical Review B, 1983
- Bonding and backbonding in NiCO: A MCSCF studyThe Journal of Chemical Physics, 1981
- Bonding and photoemission of chemisorbed molecules: Molecular orbital cluster model theoryJournal of Vacuum Science and Technology, 1981
- A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approachChemical Physics, 1980
- A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF MethodPhysica Scripta, 1980