Basch, Harold and Viste, Arlen and Gray, Harry B. (1966) Molecular Orbital Theory for Octahedral and Tetrahedral Metal Complexes. Journal of Chemical Physics, 44 (1). pp. 10-19. ISSN 0021-9606. doi:10.1063/1.1726431. https://resolver.caltech.edu/CaltechAUTHORS:BASjcp66
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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.
| Item Type: | Article | ||||||
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| 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. | ||||||
| Issue or Number: | 1 | ||||||
| DOI: | 10.1063/1.1726431 | ||||||
| Record Number: | CaltechAUTHORS:BASjcp66 | ||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:BASjcp66 | ||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
| ID Code: | 2711 | ||||||
| Collection: | CaltechAUTHORS | ||||||
| Deposited By: | Archive Administrator | ||||||
| Deposited On: | 21 Apr 2006 | ||||||
| Last Modified: | 08 Nov 2021 19:50 |
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