材料期刊网

The electron paramagnetic resonance (EPR) spectral data (the g factors and hyperfine structure constants) and d-d transition spectra for the tetragonal Mo5+ centre in [Mo6O19][N(C4H9)(4)](3) salt are theoretically investigated from the complete diagonalization method (CDM) for a 4d(1) ion in tetragonally compressed octahedron. The theoretical results are in good agreement with the experimental data. The dependency of the g factors of the ground state on the R-parallel to(Mo-O bond length) has been studied. It is shown that the g factors varied with the R-parallel to approximately in a linear way. (C) 2012 Elsevier B.V. All rights reserved.