A Caltech Library Service

Molecular Orbital Theory for Octahedral and Tetrahedral Metal Complexes

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.

See Usage Policy.


Use this Persistent URL to link to this item:


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
Related URLs:
URLURL TypeDescription
Gray, Harry B.0000-0002-7937-7876
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
Record Number:CaltechAUTHORS:BASjcp66
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:2711
Deposited By: Archive Administrator
Deposited On:21 Apr 2006
Last Modified:08 Nov 2021 19:50

Repository Staff Only: item control page