2003
DOI: 10.1063/1.1525808
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Relativistic effects on the nuclear magnetic shielding tensor

Abstract: Articles you may be interested in A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equationa) J. Chem. Phys. 128, 104101 (2008); 10.1063/1.2837472 Relativistic effects on the nuclear magnetic shieldings of rare-gas atoms and halogen in hydrogen halides within relativistic polarization propagator theory J. Chem. Phys. 123, 214108 (2005) A new approach for calculating relativistic cor… Show more

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Cited by 92 publications
(140 citation statements)
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“…A formal relation connecting the Breit-Pauli and LR-ESC approaches was proven in Ref. 9. Kutzelnigg 16 developed two-component expressions of magnetic properties starting from the Dirac equation in the presence of a magnetic field and using direct perturbation theory.…”
Section: Formal Relations Connecting Different Approaches To Calculatmentioning
confidence: 99%
See 2 more Smart Citations
“…A formal relation connecting the Breit-Pauli and LR-ESC approaches was proven in Ref. 9. Kutzelnigg 16 developed two-component expressions of magnetic properties starting from the Dirac equation in the presence of a magnetic field and using direct perturbation theory.…”
Section: Formal Relations Connecting Different Approaches To Calculatmentioning
confidence: 99%
“…It has been suggested 6 that it would be interesting to compare the individual terms in Kutzelnigg's approach to the outcome of the perturbative quadratic response by Manninen et al 8 and Melo et al 9,10 Approximate two-component methods to calculate nuclear-magnetic shieldings also yield different decompositions into para-and diamagnetic components of magnetic properties. [8][9][10][11][12][13][14][15][16] Among them, in the linear response within the elimination of small component ͑LR-ESC͒ approach, 9 the separation into para-and diamagnetic terms is explicitly obtained by considering separately the contributions from electronic excited states on one hand, and contributions from electron-positron pair-creation terms on the other. This decomposition is therefore fully consistent with the one carried out in the four-component linear-response calculations 1,2 which considers separately the contributions from electronic and positronic states to a given positive-energy fourcomponent spinor in order to define the paramagnetic and diamagnetic components.…”
Section: Formal Relations Connecting Different Approaches To Calculatmentioning
confidence: 99%
See 1 more Smart Citation
“…Several approaches can be found in the literature incorporating relativistic effects in the calculation of NMR parameters. [8][9][10][11][12][13][14][15] Most of these works are focused on NMSs, while those reporting calculations of SSCs are less abundant. Full fourcomponent calculations were carried out by Visscher et al in the hydrogen halides HX ͑X = F, Cl, Br, and I͒ 13 and by Enevoldsen et al in the tetrahydrides series XH 4 ͑X = C, Si, Ge, Sn, and Pb͒ 9 using the Dirac-Hartree-Fock ͑DHF͒ formalism.…”
Section: Introductionmentioning
confidence: 99%
“…An example is a study of the heavy-atom shielding in the systems SnXH 3 (X = H, F, Cl, Br, I), SnXYH 2 (X, Y = F, Cl, Br, I) and PbXH 3 (X = H, F, Br, I) [175]. Comparisons were made with a linear-response ESC method (LR-ESC) [176]. The two methods agreed well for Sn shielding constants.…”
Section: Dks X2c-ksmentioning
confidence: 99%