Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects-Reference-Cited by-同舟云学术

Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects

Published:2008-10-28 Issue:11 Volume:4 Page:1810-1828
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Rinkevicius Zilvinas¹,de Almeida Katia Julia¹,Oprea Cornel I.¹,Vahtras Olav¹,Ågren Hans¹,Ruud Kenneth²

Affiliation:

1. Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, SE-10691 Stockholm, Sweden

2. Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct800053f

Reference54 articles.

1. Harriman, J. E.InTheoretical Foundations of Electron Spin Resonance;Academic Press:New York, 1978; Chapter 2, pp111−162.

2. Kutzelnigg, W.InCalculations of NMR and EPR Parameters;Kaupp, M., Bühl, M., Malkin, V. G., Eds.Wiley-VCH Verlag:Weinheim, Germany, 2004; Chapter 5, pp43−84.

3. Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties

4. Multireference configuration interaction calculations of electronicg-tensors for NO2, H2O+, and CO+

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