Vibronic coupling effects in trimeric mixed-valence clusters

V. Ya Gamurar, S. I. Boldyrev, A. V. Palii, B. S. Tsukerblat

Research output: Contribution to journalArticlepeer-review


The spectrum of a trimeric mired-valence cluster d1-d1-d2 is calculated in the Piepha-Krausz-Schatz vibronic model. Based on the vibronic spectra obtained magnetic properties of the d1-d1-d2 cluster are investigated It is shown that spin of the system's ground state may change not only as a result of double exchange reduction by vibronic coupling, but also due to a diflerence in the eneqy dependence of the lowest vibronic states on the vibronic coupling constant for diflerent total spin values. Unlike previous studies of vibronic interactions in the d1-d1-d2 cluster, in this study the diagonalizations of the vibronic-coupling and double-exchange matrices are fuljilled simultaneously, using Lanczos' method. Due to this, all types 4 vibronic state mixing by double exchange could be taken into account properly.

Original languageEnglish
Pages (from-to)666-677
Number of pages12
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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