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The Calculation of Spin-Orbit Splitting and g Tensors for Small Molecules and Radicals

✍ Scribed by Moores, W. H.; McWeeny, R.


Book ID
120151825
Publisher
The Royal Society
Year
1973
Tongue
English
Weight
956 KB
Volume
332
Category
Article
ISSN
0962-8444

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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