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 ho monuclear diatomic fragments and clusters for some of the first transi tion metals. The central idea of this work is to find a set of paramet ers which gives both good bond energies for diatomic molecules and goo d cohesive energies for the solid represented by a cluster of few atom s. 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 di atomic alpha and beta parameters. Satisfactory agreement is found betw een the calculated and experimental binding energies for the elements Sc, Ti, V, Fe, Co, and Ni.