Computational Studies of 3d-Metal Monofluorides Using Density ?Functional ?Theory ?Calculations ?Method

Abstract

Bond distances, vibrational frequencies, electron affinities, ionization potentials and dissociation ?energies ?of ?3d transi?tion metal monofluorides ?in neutral, positively and negatively charged ions ?were studied by the ?use of density functional ?method (B3LYP). The basis set used 6-311++ ?G(3df). The calculated results were ?compared with previously reported theoretical studies. ?Ground states for each molecule were determined. ?For some molecules it was found that low-?lying state is much close to the ground state. In this case, ?further ?studies both experimentally and ?theoretically are necessary in order to find the true global minimum. ?Dipole ?moments for the ?neutral form of 3d transition metal monofluorides are obtained. A comparison was ?made between ?the electron ?affinities, ionization potentials and dipole moments of ?3d transition ?metal ?monofluorides with those reported ?previously for ?3d transition metal ?monoborides and ?for ?3d ?transition metal ?monolithides.?

Keywords: density functional theory; electron affinity; ionization potential; transition metals