Electronic structure of B4H8Fe(CO)3. Comparison of SCF-Xα-SW molecular orbital theory with the ultraviolet photoelectron spectrum

Abstract

The good agreement between the results of SCF-Xα-SW M.O. calculations and the experiment u.v. photoelectron spectrum of B₄H₈Fe(CO)₃ demonstrates (in contrast to the conclusions for similar molecules based on the Hartree–Fock model), that a first-principles one-electron treatment is capable of providing accurate results for this type of compound.