Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin

Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin–Orbit Effects

Published:2015-12-16 Issue:51 Volume:119 Page:12892-12905
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Gohr Sebastian¹,Hrobárik Peter¹,Repiský Michal²,Komorovský Stanislav²,Ruud Kenneth²,Kaupp Martin¹

Affiliation:

1. Institut für Chemie, Theoretische Chemie/Quantenchemie, Technische Universität Berlin, Sekr. C7, Straße des 17. Juni 135, 10623 Berlin, Germany

2. Department of Chemistry, Centre for Theoretical and Computational Chemistry (CTCC), UiT The Arctic University of Norway, 9037 Tromsø, Norway

Funder

European Research Council

Deutsche Forschungsgemeinschaft

Studienstiftung des Deutschen Volkes

Research Council of Norway

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5b10996

Reference116 articles.

1. Calculation of NMR and EPR Parameters

2. EPR of Free Radicals in Solids

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