Estimation of the covalent binding parameters and the ground state wave functions in complexes doped with vanadyl ion

Abstract

In octahedral complexes doped with transition metal ions the Steven’s model has been used for computing the covalent binding parameters. This model is further used for interpreting the g-factors in various single crystals containing paramagnetic VO²⁺ ion. Theoretical expressions were given for the g-factors of Vanadyl ions in the crystalline field of cubic nature with components of tetragonal symmetry. The g-factors have been given in terms of covalent binding parameters _|| and taking into account the tetragonal crystalline field and covalent binding. Computations show that should be less than 0.064 in order to fit the experimental g-values. Using crystal field theory, the ground state wave functions (GSWF) for VO²⁺ ions in different single crystals has been determined. It is found that GSWF is in d_xy state with slight admixture of excited states d_x²_-y², d_xz and d_yz. The hyperfine interaction parameter P and Fermi contact term X have also been calculated.