期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 19, 期 12, 页码 8400-8415出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp08561j
关键词
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资金
- French National Research Agency (ANR) through the PIA (Programme d'Investissement d'Avenir) [ANR-11-LABX-0005-01]
- Ministry of Higher Education and Research
- Hauts de France council
- European Regional Development Fund (ERDF) through the Contrat de Projets Etat-Region (CPER) CLIMBIO (Changement climatique, dynamique de l'atmosphere, impacts sur la biodiversite et la sante humaine)
- CNRS Institute of Physics (INP) via the PICS program [6386]
- French national supercomputing facilities [DARI t2015081859, x2016081859]
We report an implementation of nuclear magnetic resonance (NMR) shielding (sigma), isotope-independent indirect spin-spin coupling (K) and the magnetizability (xi) 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 s 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.
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