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Role of the Solvent in Computing the 1,4-Benzosemiquinone g -Tensor by the Coupled-Perturbed Kohn−Sham Hybrid Density Functional Method †

✍ Scribed by Mattar, Saba M.


Book ID
126853452
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
331 KB
Volume
108
Category
Article
ISSN
0022-3654

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The g tensor components of the 4,5-dihydro-1,3,2-dithiazolyl (H2DTA•) radical, which is a basic building block for molecular magnets and spintronic devices, is calculated by the coupled-perturbed Kohn-Sham (CPKS) hybrid density functional (HDF) and multireference configuration interaction-sum over s