On the calculation of second-order magnetic ...
Document type :
Article dans une revue scientifique
DOI :
Title :
On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework
Author(s) :
Olejniczak, Malgorzata [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Bast, Radovan [Auteur]
Severo Pereira Gomes, Andre [Auteur correspondant]
Physico-Chimie Moléculaire Théorique [PCMT]
Physico-Chimie Moléculaire Théorique [PCMT]
Bast, Radovan [Auteur]
Severo Pereira Gomes, Andre [Auteur correspondant]

Physico-Chimie Moléculaire Théorique [PCMT]
Journal title :
Physical Chemistry Chemical Physics
Pages :
8400-8415
Publisher :
Royal Society of Chemistry
Publication date :
2017-02-17
ISSN :
1463-9076
HAL domain(s) :
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
English abstract : [en]
We report an implementation of the nuclear magnetic resonance (NMR) shielding (σ), isotope-independent indirect spin-spin coupling (<b><i>K</i></b>) and the magnetizability (χ) tensors in the frozen density ...
Show more >We report an implementation of the nuclear magnetic resonance (NMR) shielding (σ), isotope-independent indirect spin-spin coupling (<b><i>K</i></b>) and the magnetizability (χ) tensors in the frozen density embedding (FDE) scheme using the four-component (4c) relativistic Dirac--Coulomb (DC) Hamiltonian and the non-collinear spin density functional theory (SDFT). The formalism takes into account the magnetic balance between the large and the small components of molecular spinors and assures the gauge-origin independence of NMR shielding and magnetizability results. This implementation has been applied to hydrogen-bonded HXH⋯OH<sub>2</sub> complexes (X = Se, Te, Po) and compared with the supermolecular calculations and with the approach based on the integration of the magnetically induced current density vector. A comparison with the approximate Zeroth-Order Regular Approximation (ZORA) Hamiltonian indicates non-negligible differences in σ and <b><i>K</i></b> in the HPoH⋯OH<sub>2</sub> complex, and calls for a thourough comparison of ZORA and DC in the description of environment effects on NMR parameters for molecular systems with heavy elements.Show less >
Show more >We report an implementation of the nuclear magnetic resonance (NMR) shielding (σ), isotope-independent indirect spin-spin coupling (<b><i>K</i></b>) and the magnetizability (χ) tensors in the frozen density embedding (FDE) scheme using the four-component (4c) relativistic Dirac--Coulomb (DC) Hamiltonian and the non-collinear spin density functional theory (SDFT). The formalism takes into account the magnetic balance between the large and the small components of molecular spinors and assures the gauge-origin independence of NMR shielding and magnetizability results. This implementation has been applied to hydrogen-bonded HXH⋯OH<sub>2</sub> complexes (X = Se, Te, Po) and compared with the supermolecular calculations and with the approach based on the integration of the magnetically induced current density vector. A comparison with the approximate Zeroth-Order Regular Approximation (ZORA) Hamiltonian indicates non-negligible differences in σ and <b><i>K</i></b> in the HPoH⋯OH<sub>2</sub> complex, and calls for a thourough comparison of ZORA and DC in the description of environment effects on NMR parameters for molecular systems with heavy elements.Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
ANR Project :
Source :
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- http://arxiv.org/pdf/1610.04280v2
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