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- Rubio Pons, Oscar, et al.
(författare)
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CASSCF calculations of triplet-state properties : Applications to benzene derivatives
- 2003
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Ingår i: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 101:13, s. 2103-2114
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Tidskriftsartikel (refereegranskat)abstract
- We illustrate the capability of the complete active space self-consistent field method by Roos and co-workers for calculations of triplet state properties. We report phosphorescence lifetimes, zero-field splitting parameters, and nuclear quadrupole coupling constants for the lowest triplet state of a variety of benzene derivatives.
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