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 http://resolver.caltech.edu/CaltechAUTHORS:BASjcp66
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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.|
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|Deposited On:||21 Apr 2006|
|Last Modified:||26 Dec 2012 08:50|
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