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Issue 12, 2017
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On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework

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Abstract

We report an implementation of nuclear magnetic resonance (NMR) shielding (σ), isotope-independent indirect spin–spin coupling (K) and the magnetizability (ξ) tensors in a frozen density embedding scheme using the four-component (4c) relativistic Dirac–Coulomb (DC) Hamiltonian and non-collinear spin density functional theory. 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 the NMR shielding and magnetizability results. This implementation has been applied to hydrogen-bonded HXH⋯OH2 complexes (X = Se, Te, Po) and compared with supermolecular calculations and with an 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 K in the HPoH⋯OH2 complex, and calls for a thorough comparison of ZORA and DC Hamiltonians in the description of environment effects on NMR parameters for molecular systems with heavy elements.

Graphical abstract: On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework

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Article information


Submitted
15 Dec 2016
Accepted
16 Feb 2017
First published
17 Feb 2017

Phys. Chem. Chem. Phys., 2017,19, 8400-8415
Article type
Paper

On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework

M. Olejniczak, R. Bast and A. S. Pereira Gomes, Phys. Chem. Chem. Phys., 2017, 19, 8400
DOI: 10.1039/C6CP08561J

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