Molecular Orbital Theory for Octahedral and Tetrahedral Metal Complexes
- Creators
- Basch, Harold
- Viste, Arlen
-
Gray, Harry B.
Abstract
Self-consistent charge and configuration (SCCC) molecular orbital calculations are reported for 32 selected octahedral and tetrahedral first-row transition-metal complexes containing halide and chalcogenide ligands. It is found that for the range of metal oxidation states II through IV, Fsigma, chosen to fit the experimental Delta, is a function of only the metal atomic number for constant Fpi. In the range of formal metal oxidation numbers V through VII, Fsigma is also a function of oxidation number.Calculated and observed trends in covalency, Delta values, and first L-->M charge-transfer energies are compared. The conclusion is drawn that the molecular orbital method, in its present formulation, gives a reasonable account of the ground states and low excited states in simple metal complexes.
Additional Information
©1966 American Institute of Physics (Received 4 May 1965) We thank the National Science Foundation and the Public Health Service (Research Grant Number CA-07016-02, from the National Cancer Institute) for support of this research. The work was carried out during the tenure of a National Science Foundation Postdoctoral Fellowship to A. V., a Summer National Science Foundatio Fellowship to H. B., and an Alfred P. Sloan Research Fellowship to H. B. G.Files
| Name | Size | Download all |
|---|---|---|
|
md5:6b45a6dc1d89f6bcc0eba1a39c8e902b
|
838.5 kB | Preview Download |
Additional details
- Eprint ID
- 2711
- Resolver ID
- CaltechAUTHORS:BASjcp66
- Created
-
2006-04-21Created from EPrint's datestamp field
- Updated
-
2021-11-08Created from EPrint's last_modified field