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Density functionals and transition-metal atoms

โœ Scribed by Johnson, Erin R.; Dickson, Ross M.; Becke, Axel D.


Book ID
121238252
Publisher
American Institute of Physics
Year
2007
Tongue
English
Weight
428 KB
Volume
126
Category
Article
ISSN
0021-9606

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Calculation of electronic g-tensors for
โœ Martin Kaupp; Roman Reviakine; Olga L. Malkina; Alexei Arbuznikov; Bernd Schimme ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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