Molecular and electronic structures of transition metal trifluorides

Abstract

Quantum mechanical calculations of the ab initio restricted-Hartree–Fock type have been carried out on the molecules MF3 where M varies from Sc to Ni. Several electronic states were investigated for each molecule and in all cases the ground states were found to have high spin. The molecular structures were optimized and found to be trigonal planar (D3h) except for CrF3, found to be pyramidal (C3v), and MnF3, not investigated. Ionization potentials, electronic properties, and population analyses of the ground states have been obtained, and vibrational analyses of the out-of-plane modes have been carried out. The Jahn–Teller distortion of a low-lying electronic state of CoF3 was worked out in detail.