Forty years of Fenske-Hall molecular orbital theory
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This chapter discusses "Fenske-Hall" molecular orbital (MO) method, an approximate self-consistent-field (SCF) abinitio method that contains no empirical parameters that began almost 40 years ago in the research group of Richard F. Fenske. It demonstrates for transition metal complexes that the nonempirical Fenske-Hall (FH) approach provides qualitative results that are quite similar to the more rigorous treatment given by density functional theory (DFT) and are quite different from Hartree-Fock-Roothaan (HFR) calculations that have no electron correlation. For example, the highest occupied molecular orbital of ferrocene is metal based for both DFT and FH while it is ligand (cyclopentadienyl) based for HFR. In the doublet (S=1/2) cluster, Cp2Ni2(-S)2(MnCO)3, the unpaired electron is delocalized over the complex in agreement with the DFT and FH results, but localized on Mn in the HFR calculation. A brief description of the theory of FH calculations is used to rationalize the origin of its similarity to DFT. 2005 Elsevier B.V. All rights reserved.
