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, Fσ, chosen to fit the experimental Δ, is a function of only the metal atomic number for constant Fπ. In the range of formal metal oxidation numbers V through VII, Fσ is also a function of oxidation number.
Calculated and observed trends in covalency, Δ 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.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.