Extension of SINDO1 to transition metal compounds

Abstract

Abstract The semiempirical MO method SINDO1, originally suitable for first‐ and second‐row atoms, is extended to transition metals from scandium to zinc. The core Hamiltonian elements in a symmetrically orthogonalized atomic orbital (OAO) basis set are modified and the parameters are optimized to reproduce the experimental geometries, heats of formation, and ionization potentials. An application of the method to a selected number of molecules, as well as a comparison between calculated and experimental data is reported.