Approximate Molecular Orbital Calculations for the Transition-Metal Carbonyls, Ni(CO)4, Co(CO)4−, Fe(CO)4=, Fe(CO)5, and Cr(CO)6
- 15 February 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (4), 1948-1951
- https://doi.org/10.1063/1.1673238
Abstract
The nature of the bonding in five transition‐metal carbonyls is investigated by means of self‐consistent charge molecular orbital calculations. The inclusion of ligand field terms is shown to have a critical influence on the results obtained. The results are compared with available ionization data for the transition‐metal carbonyls.Keywords
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