Covalent binding parameters and the ground state wavefunctions of vanadyl ion complexes |
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Authors: | B N Misra Ajitendra Narayan R Kripal |
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Institution: | (1) Department of Physics, University of Allahabad, 211 002 Allahabad, India |
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Abstract: | The Steven’s method of molecular orbitals for octahedral complexes containing transition metal ions has been used for estimating
the binding parameters and interpreting theg factors of VO
2
+
ion in single crystals. The expressions forg factors have been given in terms ofK
‖ andK
⊥ taking into account the tetragonal crystalline field and covalent binding effects. Computations show thatK
⊥ should be less than 0.066 in order to fit the experimentalg values. The ground state wave function (GSWF) of VO
2
+
ion doped in different single crystals has been estimated using crystal field theory. The GSWF is found to be ind
xy state with slight admixture of the excited states
,d
xz andd
yz. The hyperfine interaction parameterP and Fermi contact termX have also been estimated. |
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Keywords: | Electron spin resonance binding parameters ground state wavefunction hyperfine interaction parameter |
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