SEMIEMPIRICAL MOLECULAR-ORBITAL THEORY - PARAMETERIZATION OF THE MINDO/SR METHOD FOR THE FIRST TRANSITION-METAL SERIES

A suitable parameterization of the MINDO/SR method is presented for homonuclear diatomic fragments and clusters for some of the first transition metals. The central idea of this work is to find a set of parameters which gives both good bond energies for diatomic molecules and good cohesive energies for the solid represented by a cluster of few atoms. From the set of parameters of the original MINDO equations, the one ones varied here are the Slater-Condon parameters F-0(s,s) and the diatomic alpha and beta parameters. Satisfactory agreement is found between the calculated and experimental binding energies for the elements Sc, Ti, V, Fe, Co, and Ni.