Electron delocalization in asymmetric trimeric mixed-valence clusters

A. V. Babich, J. J. Borras-Almenar, E. Coronado, A. V. Palii, B. S. Tsukerblat

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


The statistical distribution of electron density in a C2v one-electron trimeric mixed-valence cluster is considered in terms of the Piepho-Krausz-Schatz vibronic model using the adiabatic approximation. Conditions are revealed under which the lower branch of the adiabatic potential shows three minima, each corresponding to predominant localization of the electron on one of the three ionic centers. It is shown that when the symmetry of the system is disturbed, the potential has two minima, with the system localized on one of two equivalent centers at either minimum. Conditions are considered under which these minima merge into one minimum, which corresponds to delocalization of the electron over a pair of ions, i.e., partial delocalization. For a D3h symmetric trimer, it is demonstrated that in the region of transfer parameters and vibronic couplings, where the localized and completely delocalized states coexist, even with insignificant distortions there are only three localization minima, and the central minimum, which corresponds to a completely delocalized state, vanishes.

Original languageEnglish
Pages (from-to)593-605
Number of pages13
JournalJournal of Structural Chemistry
Issue number4
StatePublished - 1 Jul 1995

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


Dive into the research topics of 'Electron delocalization in asymmetric trimeric mixed-valence clusters'. Together they form a unique fingerprint.

Cite this