Calculation of electronic g-tensors for
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Martin Kaupp; Roman Reviakine; Olga L. Malkina; Alexei Arbuznikov; Bernd Schimme
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Article
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2002
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John Wiley and Sons
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English
⚖ 120 KB
We report the first implementation of the calculation of electronic g-tensors by density functional methods with hybrid functionals. Spin-orbit coupling is treated by the atomic meanfield approximation. g-Tensors for a set of small main group radicals and for a series of ten 3d and two 4d transition