Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets-Reference-Cited by-同舟云学术

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Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets

Published:2015-01-14 Issue:2 Volume:11 Page:538-549
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Sharkas Kamal¹,Pritchard Ben¹,Autschbach Jochen¹

Affiliation:

1. Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct500988h

Reference108 articles.

1. Atherton, N. M.Principles of Electron Spin Resonance; Ellis Horwood Series in Physical Chemistry;Prentice Hall:New York, 1993; pp 38,59–129.

2. Rieger, P. H.Electron Spin Resonance. Analysis and Interpretation;The Royal Society of Chemistry:Cambridge, U.K., 2007; pp133–144.

3. Harriman, J. E.Theoretical Foundations of Electron Spin Resonance;Academic Press:New York, 1978; pp277–301.

4. Calculation of NMR and EPR Parameters. Theory and Applications;Kaupp, M., Bühl, M., Malkin, V. G., Eds.Wiley-VCH:Weinheim, 2004; pp325–338.

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