It is shown that HYSCORE spectra of paramagnetic centers having nuclei of spin I=1 with isotropic hfi and arbitrary NQI consist of ridges having zero width. A parametric presentation of these ridges is found which shows the range of possible frequencies in the HYSCORE spectrum and aids in spectral assignments and rapid estimation of spin Hamiltonian parameters. An alternative approach for the spectral density calculation is presented that is based on spectral decomposition of the Hamiltonian. Only the eigenvalues of the Hamiltonian are needed in this approach. An atlas of HYSCORE spectra is given in the Supporting Information. This approach is applied to the estimation of the spin Hamiltonian parameters of the oxovanadium-EDTA complex.
Revised: March 23, 2006 |
Published: July 8, 2004
Citation
Maryasov A.G., and M.K. Bowman. 2004.Hyperfine Sublevel Correlation (HYSCORE) Spectra for Paramagnetic Centers with Nuclear Spin I = 1 Having Isotropic Hyperfine Interactions.Journal of Physical Chemistry B 108, no. 27:9412-9420. PNWD-SA-5998. doi:10.1021/jp034912+