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Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals (Articolo in rivista)
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- Label
- Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals (Articolo in rivista) (literal)
- Anno
- 2008-01-01T00:00:00+01:00 (literal)
- Alternative label
Barone V., Cacelli I., Ferretti A., Girlanda M. (2008)
Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals
in The Journal of chemical physics
(literal)
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- Barone V., Cacelli I., Ferretti A., Girlanda M. (literal)
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- SNS Pisa, DCCI Univ. Pisa (literal)
- Titolo
- Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals (literal)
- Abstract
- Configuration interaction calculations have been applied to the study of the magnetic coupling in a series of bisnitronyl nitroxide diradicals. Molecular orbitals obtained with different localization schemes have been considered in the generation of the configuration interaction space, with the aim of investigating the role played by the various fragments in the magnetic interaction. Polyene spacers are found significant, while fragments outside the magnetic-bridge-magnetic moiety can be neglected. (C) 2008 American Institute of Physics. (literal)
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