Structure distortion effects in the spectrum of tunnel-exchange states of tetrahedral mixed-valence tetramers

S. M. Ostrovskii, A. V. Palii, B. S. Tsukerblat

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Tunnel-exchange states of a tetrameric mixed-valence (MV) d1-d1-d1-d2 cluster are considered. Energy levels of distorted pseudotetrahedral conjiprations with rhombic and trigonal symmetry are calculated. It is demonstrated that the correlation diagrams of planar systems are symmetric with respect to the sign of the double exchange parameter. A strong double exchange always results in the ferromagnetic ground state of planar systems. The following types of spectrum defamations of the d1-d1-d1-d2 tetramer from tetrahedral to planar systems have been found: a) with a weak positive double exchange, deformation of a tetrahedral system does not lead to any change of spin of the antiferromagnetic ground state of the cluster; b) with a strong positive double exchange, the defonnation alters the antiferromagnetic ground (S = 1/2) state of the tetrahedral system to the ferromagnetic (S = 5/2) state of the planar system, or to an intermediate (S = 3/2) state; c) with a negative double exchange, irrespective of its absolute value, the tetrahedral system deformation does not alter the spin of the ground state. With a weak double exchange, this ground state remains antiferromagnetic, and with a strong double exchange, it is ferromagnetic or intermediate.

Original languageEnglish
Pages (from-to)678-690
Number of pages13
JournalJournal of Structural Chemistry
Issue number5
StatePublished - 1 Sep 1994

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


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