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]

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 (&sigma;), isotope-independent indirect spin-spin coupling (<b><i>K</i></b>) and the magnetizability (&chi;) tensors in the frozen density ...
Show more >We report an implementation of the nuclear magnetic resonance (NMR) shielding (&sigma;), isotope-independent indirect spin-spin coupling (<b><i>K</i></b>) and the magnetizability (&chi;) 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⋯OH₂ 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 &sigma; and <b><i>K</i></b> in the HPoH⋯OH₂ 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 :

Physiques et Chimie de l'Environnement Atmosphérique

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL