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 language | English |
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Pages (from-to) | 17-28 |
Number of pages | 12 |
Journal | Chemical Physics |
Volume | 195 |
Issue number | 1-3 |
DOIs | |
State | Published - 1 Jun 1995 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry