Theoretical studies of the optical spectra and EPR parameters for VO2+ ions in Zn(antipyrine)2(NO3)2

The optical spectrum band positions and EPR parameters (g factors g//, g^ and hyperfine structure constants A// and A^) for VO2+ ions in Zn(antipyrine)2(NO3)2 are theoretically studied from the complete diagonalization (of energy matrix) method (CDM) and the perturbation theory method (PTM). In the two methods, the contributions from the spin–orbit (SO) coupling of central 3dn ion and ligand are taken into account. The theoretical results from both methods are not only consistent with the experimental values, but also close to each other. The results are discussed.