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Perturbation-dependent atomic orbitals for the calculation of spin-rotation constants and rotational g tensors

✍ Scribed by Gauss, Jürgen; Ruud, Kenneth; Helgaker, Trygve

Book ID
115505602
Publisher
American Institute of Physics
Year
1996
Tongue
English
Weight
391 KB
Volume
105
Category
Article
ISSN
0021-9606

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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