Nuclear magnetic resonance shielding constants in XH4group XIV hydrides
- 10 July 2006
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 104 (13-14), 2139-2148
- https://doi.org/10.1080/00268970600662549
Abstract
Self-consistent field and multiconfigurational self-consistent field wave functions are used to analyse NMR shielding constants in the XH4 hydrides, X = C, Si, Ge, Sn and Pb. All relativistic corrections to order α4, where α is the fine structure constant, are included in the evaluation of the perturbation corrections to the non-relativistic shielding constants. Each of the relativistic corrections is compared to the results obtained for group XVI and XVII hydrides and noble-gas atoms. For the heavy nuclei, the computed relativistic corrections can be used to improve the absolute shielding scale.Keywords
This publication has 37 references indexed in Scilit:
- Calculation of Heavy‐Nucleus Chemical Shifts. Relativistic All‐Electron MethodsPublished by Wiley ,2004
- Perturbational and ECP Calculation of Relativistic Effects in NMR Shielding and Spin–Spin CouplingPublished by Wiley ,2004
- Perturbational ab initio calculations of relativistic contributions to nuclear magnetic resonance shielding tensorsThe Journal of Chemical Physics, 2003
- 199Hg Shielding Tensor in Methylmercury Halides: NMR Experiments and ZORA DFT CalculationsThe Journal of Physical Chemistry A, 2002
- Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling ConstantsChemical Reviews, 1998
- An Absolute Chemical Shielding Scale for Tin from NMR Relaxation Studies and Molecular Dynamics SimulationsJournal of the American Chemical Society, 1995
- Theoretical study on metal NMR chemical shifts: Germanium compoundsInternational Journal of Quantum Chemistry, 1994
- Theoretical study on metal NMR chemical shifts: electronic mechanism of the tin chemical shiftThe Journal of Physical Chemistry, 1992
- Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operatorsPhysical Review A, 1986
- Théorie quantique des courants interatomiques dans les combinaisons aromatiquesJournal de Physique et le Radium, 1937