X- and Q-band ENDOR study of the Fe+(II) center in chlorinated SrCl2:Fe crystals -: art. no. 024105

The <001> axially symmetric Fe+(II) center observed in SrCl2:Fe2+ crystals has been studied by the electron nuclear double resonance (ENDOR) technique in the microwave X and Q bands. This center is produced only in crystals grown in chlorine atmosphere and x-ray irradiated at low temperature (below 100 K). The analysis of the ENDOR spectra unambiguously confirms the structural model earlier suggested by the electron paramagnetic resonance (EPR) study, as a Fe+ ion strongly displaced off center along an <001> axis, almost in the center of the square determined by the four nearest Cl- ligands. The unpaired spin densities f(3s) and f(3p) in the 3s and 3p chlorine orbitals have been determined from the resulting ENDOR parameters.