Počet záznamů: 1

Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations

  1. 1.
    0326514 - UOCHB-X 2010 RIV US eng J - Článek v odborném periodiku
    Vancoillie, S. - Rulíšek, Lubomír - Neese, F. - Pierloot, K.
    Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations.
    Journal of Physical Chemistry A. Roč. 113, č. 21 (2009), s. 6149-6157 ISSN 1089-5639
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: multireference calculations * magnetic properties * spin triads * electronic structure
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.899, rok: 2009

    The structural, electronic and magnetic properties of two different models of the heterospin polymer chain complexes of Cu2+ hexafluoroacetylacetonate with two pyrazole-substituted nitronyl nitroxides Cu(hfac)2LR have been studied by means of multiconfigurational perturbation theory based on a CASSCF (complete active space self-consistent field) wave function, i.e. the CASPT2 method.
    Trvalý link: http://hdl.handle.net/11104/0005270