Mixed-valence polyoxometalate clusters. II. Delocalization of electronic pairs in 18-site heteropoly blues with Wells-Dawson structure

J. J. Borrás-Almenar, J. M. Clemente, E. Coronado, B. S. Tsukerblat

Research output: Contribution to journalArticlepeer-review

43 Scopus citations

Abstract

The problem of delocalization of two electrons in the 18-site Wells-Dawson polyoxometalate is examined from a general approach that takes into account both single- and double-transfer processes, as well as the Coulomb interactions between the two delocalized electrons. The electronic energy levels of this mixed-valence cluster are calculated and the conditions giving rise to the stabilization of a singlet ground spin state for the electronic pair are elucidated. It is shown that the spin pairing results from the simultaneous effects of single- and double-electron transfer processes, which are operative even when the two delocalized electrons are fairly widely separated in the Wells-Dawson structure.

Original languageEnglish
Pages (from-to)17-28
Number of pages12
JournalChemical Physics
Volume195
Issue number1-3
DOIs
StatePublished - 1 Jun 1995
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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