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Density Functional Theory and Its Application to Nuclear Magnetic Resonance Shielding Constants

โœ Scribed by Philip J. Wilson

Publisher
John Wiley and Sons
Year
2004
Weight
51 KB
Volume
35
Category
Article
ISSN
0931-7597

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Calculation of NMR shielding tensors bas
Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes
โœ Georg Schreckenbach; Tom Ziegler ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 253 KB ๐Ÿ‘ 2 views

This article deals with the calculation of the shielding tensor of nuclear magnetic ลฝ . resonance NMR spectroscopy based on a scalar relativistic two-component Pauli-type Hamiltonian. A complete formulation of the method within the framework of the gauge ลฝ . including atomic orbitals GIAO is given.