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Theoretical investigation of EPR and optical spectra of Mo(V) in [Mo6O19][N(C4H9)4]3 salt |
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| Authors: | Wen-Lin Feng |
| Affiliation: | 1. Department of Applied Physics, Chongqing University of Technology, Chongqing 400054, China;2. Chongqing Key Laboratory of Time Grating Sensing & Advanced Testing Technology, Chongqing 400054, China;3. International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China |
| Abstract: | 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 4d1 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∥(MoO bond length) has been studied. It is shown that the g factors varied with the R∥ approximately in a linear way. |
| Keywords: | Electron paramagnetic resonance Optical spectrum Crystal-field theory Mo5+ [Mo6O19][N(C4H9)4]3 salt |
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