Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes

@inproceedings{Schreckenbach1997CalculationON,
  title={Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes},
  author={Georg Schreckenbach and T. Ziegler},
  year={1997}
}
This article deals with the calculation of the shielding tensor of nuclear magnetic 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 including atomic orbitals (GIAO) is given. Further, an implementation, based on density functional theory (DFT) is presented. The new method is applied to the 17O shielding in transition-metal oxo complexes [MO4]n- (M = Cr, Mo, W; Mn, Tc, Rh; Ru… CONTINUE READING

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