Obtaining the Optical and EPR Parameters of Vanadyl-Doped Sodium Dihydrogen Phosphate Dihydrate Powders by Experimental and Theoretical Methods

In this study, the spin-Hamiltonian parameters (g and A), molecular orbital coefficients, and other spectroscopic properties of vanadyl-doped sodium dihydrogen phosphate dihydrate (NaH₂PO₄·2H₂O) powders have been investigated by experimental and theoretical methods, including electron paramagnetic resonance (EPR) and optical absorption spectroscopies. The results show axially symmetric crystalline field around VO²⁺ ion. The optical absorption spectra exhibit three characteristic bands of VO²⁺ ions in tetragonal symmetry. EPR and optical data were used in a complementary way to calculate spin-Hamiltonian parameters and molecular orbital coefficients. The octahedral and the tetragonal field parameters were theoretically calculated on the basis of crystal field theory. These parameters were used to determine various bonding parameters which characterize the nature of bonding in the complex. The theoretical results are supported by experimental results.