The radial integrals, j(L), where L = 0, 2, 4, for several electronic configurations in the 5d electrons of transition metal atoms and ions are calculated using radial wavefunctions from the pseudo-relativistic Hartree-Fock method in the Cowan program. The resultant values are fitted to Gaussian analytical expressions with four exponential terms, and the fitted coefficients are tabulated. This table can be used to interpret the magnetic form factor measurements for 5d transition metals.
The combination of new experimental and theoretical techniques provides evidence of instantaneous electron correlation effects in directional Compton profiles of crystalline silicon, which cannot be reproduced when reference is made to a density matrix obtained from a single-determinantal wavefunction. These effects are instead accounted for by a recently implemented post-Hartree-Fock periodic scheme, which gives results in quite good agreement with the high-quality experimental data.
Two cases of pigmented purpuric dermatosis showing unusual distribution are reported. Case 1: 35-year-old female. A group of three asymptomatic purpuric macules developed on the ulnar side of the elbow flexure of the left forear 3-6 months before presentation. Histopathological analysis revealed a band-like inflammatory infiltrate in the Uppermost dermis and extravasation of red blood cells just beneath the epidermis, but there was no evidence of lichefaction degeneration in the basal layer of the epidermis. Case 2: 26-year-old female. Asymptomatic purpuric pigmentations developed on the flexure side of the right lower extremity in a linear arrangement 2-3 months before presentation. Histopathological analysis revealed focally perivascular inflammatatory infiltrates consisting mainly of lymphocytes and conspicuous extravasation of red blood cells into the papillary dermis. There was no histological evidence of vasculitis in either case. Hemosiderin deposits were more limited than expected in both patients. Both cases are compatible with diagnoses of pigmented purpuric dermatosis. Case 1 on the left arm was compatible with lichen purpuricus. Case 2 occurred in a linear arrangement on the right leg and had a history of aspirin use for chronic headache. We therefore suspected that medication had been an etiological or contributing factor.
Orbital ordering below 30 K was previously observed in the ferromagnetic Y T iO3 compound both by polarized neutron diffraction (PND) and X-ray magnetic diffraction (XMD). In this paper we report a new procedure for the joint refinement of a unique spin density model based on both PND and XMD data. The distribution of the unpaired 3d-electron of titanium is clearly seen on the magnetization density reconstructed by the Maximum of Entropy Method from the PND data collection at 5 K. The T i 3+ 3d orbital populations obtained by joint model refinement are discussed in terms of the orbital ordering scheme. Small but significant magnetic moments on apical oxygen O1 and yttrium atoms are found. The agreement between experimental and theoretical spin densities obtained using density functional theory is discussed.
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