Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks-Reference-Cited by-同舟云学术

Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks

Published:2016-06-08 Issue:1-2 Volume:115 Page:75-89
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Cherry Peter J.¹,Komorovsky Stanislav²,Malkin Vladimir G.¹,Malkina Olga L.¹³

Affiliation:

1. Department of Theoretical Chemistry, Institute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava, Slovakia

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

3. Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava, Slovakia

Funder

Marie Curie Initial Training Networks action

Grant Agency of the Ministry of Education of the Slovak Republic and Slovak Academy of Sciences VEGA

Slovak Research and Development Agency

Research Council of Norway through a Centre of Excellence Grant and project grants

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

https://www.tandfonline.com/doi/pdf/10.1080/00268976.2016.1191688

Reference41 articles.

2. S. Patchkovskii and G. Schreckenbach, in Calculation of NMR and EPR Parameters: Theory and Applications, edited by M. Kaupp M. Bühl V.G. Malkin(Wiley-VCH, Weinheim, 2004), Chap. 32, pp. 513–540548.

3. Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects

4. Assessment of higher-order spin–orbit effects on electronic g-tensors of d 1 transition-metal complexes by relativistic two- and four-component methods

5. Relativistic two-component calculations of electronic g-tensors that include spin polarization

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