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'spin densities' in keywords Facet   Publication Year 1993  [X]
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1993[X]
1Author    Jiahu Wang, VedeneH. SmithRequires cookie*
 Title    Ab initio Study of the Spin Density of Nitroxide Radicals  
 Abstract    The spin densities of the nitroxides H 2 NO, (CH 3)HNO and (CH 3) 2 NO have been studied by iterative CI methods. Calculations at different geometries with various basis sets were performed. It is found that the spin distribution is delocalized within the N-O group, and substitution of the hydrogen atoms on the nitroxyl group by methyl groups changes the spin distribution significantly. Electron correlation, as well as the basis-set quality, plays an important role for the fluctuation of spin populations in the nitroxide radicals. It has been found that the spin density map can be predicted fairly well when correlation was included at certain levels and reasonable quality basis sets were employed. The spin polarization mechanism has been studied through a core excitation method. The superiority of local-spin-density (LSD) theory over the unrestricted Hartree-Fock (UHF) method in spin property studies is discussed. 
  Reference    Z. Naturforsch. 48a, 109—116 (1993); received July 4 1992 
  Published    1993 
  Keywords    Spin density, Nitroxide radicals, Iterative CI, Spin polarization effect, LDA 
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 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0109.pdf 
 Identifier    ZNA-1993-48a-0109 
 Volume    48 
2Author    J.-X Boucherle, E. Ressouche, J. Schweizer, B. Gillon, P. ReyRequires cookie*
 Title    Spin Densities in Copper-Nitronyl Nitroxide Complexes  
 Abstract    The spin density in two copper-nitronyl nitroxide complexes, viz. bis(hexafluoroacetylacetonato)-(2,4,4,5,5-pentamethyl-l-oxy-imidazoline 3-oxide)-copper(II) and dichloro-bis(2-phenyl-4,4,5,5-tetra-methyl-l-oxy-imidazoline 3-oxide)-copper(II), has been determined by polarised-neutron diffrac-tion. Spin populations and unpaired electron wave functions have been refined. 
  Reference    Z. Naturforsch. 48a, 120—122 (1993); received February 7 1992 
  Published    1993 
  Keywords    Nitronyl nitroxide free radicals, Copper complexes, Polarised neutron diffraction, Spin density 
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 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0120.pdf 
 Identifier    ZNA-1993-48a-0120 
 Volume    48 
3Author    B. N. Figgis, E. S. Kucharski, M. VrtisRequires cookie*
 Title    Spin Transfer through Hydrogen Bonding in [CO(NH 3 ) S (OH 2 )| |Cr(CN) 6 | ?  
 Abstract    A polarised-neutron diffraction experiment on [Co(NH 3) 5 (H 2 0)][Cr(CN) 6 ] shows the unexpected features of spin populations on the cobalt ((0.5(2) e) and the "ammine" hydrogen (0.8(1) e in total) atoms. A local density approximation DV-Xa calculation on a unit that models the molecular geometry in the crystal returns features that are broadly in agreement with the experiment. The calculation also reproduces the major features of a charge density experiment on the complex, including the low (+1.6 e) charges on the ions, in place of the formal ±3 e. 
  Reference    Z. Naturforsch. 48a, 123—126 (1993); received October 14 1991 
  Published    1993 
  Keywords    Spin density, Hydrogen bond, Local density approximation calculation, Charge den-sity, Spin transfer 
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 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0123.pdf 
 Identifier    ZNA-1993-48a-0123 
 Volume    48