Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 123, Issue 1-2, Pages 3-10Publisher
SPRINGER
DOI: 10.1007/s00214-009-0553-9
Keywords
Polyoxometalates; Valence bond; magnetic interactions; DDCI
Categories
Funding
- Spanish Ministry of Education and Science [CTQ2005-06909-C02-01/BQU, CTQU200508459-C02-02/BQU]
- Generalitat de Catalunya [2005SGR-00104]
- ICREA Funding Source: Custom
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A valence bond analysis of the wave function of doubly reduced polyoxometales is presented, using the M(6)O(19) Lindqvist structure as test case. By a unitary transformation of the delocalised valence orbitals to localised metal centred orbitals, the multiconfigurational wave function is mapped onto a valence bond function with three different types of configurations: the two electrons are on the same site, on neighbouring sites, or on next-nearest neighbour sites. The inspection of the relative weights of these configurations for triplet and singlet state shows that the triplet-coupled electrons are confined to a smaller volume, and hence have a higher energy than the singlet-coupled electrons. This is in line with the experimental observation that the doubly reduced polyoxometalates show non-mangetic behaviour.
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