First Principles Calculations of Paramagnetic NMR Shifts
β Scribed by Seongho Moon; Serguei Patchkovskii
- Publisher
- John Wiley and Sons
- Year
- 2005
- Weight
- 8 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0931-7597
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π SIMILAR VOLUMES
The hyperfine A-tensor and Zeeman g-tensor parameterize the interaction of an 'effective' electron spin with the magnetic field due to the nuclear spin and the homogeneous external magnetic field, respectively. The A-and g-tensors are the quantities of primary interest in electron paramagnetic reson
We discuss an approach to calculate electronic excitations in clusters, which starts from the determination of the ground state within density functional theory and the local density approximation, and subsequently yields electronic spectra from Green's function theory. These methods, which were ori