Chapter 35. Computation of Hyperfine Coupling Tensors to Complement EPR Experiments
- Prof. Dr. Martin Kaupp3,
- Dr. Michael Bühl Priv. Doz.4,
- Dr. Vladimir G. Malkin DrSc.5
Published Online: 9 JUN 2004
DOI: 10.1002/3527601678.ch35
Copyright © 2004 Wiley-VCH Verlag GmbH & Co. KGaA
Book Title
Calculation of NMR and EPR Parameters: Theory and Applications
Additional Information
How to Cite
Ban, F., Gauld, J. W. and Boyd, R. J. (2004) Computation of Hyperfine Coupling Tensors to Complement EPR Experiments, in Calculation of NMR and EPR Parameters: Theory and Applications (eds M. Kaupp, M. Bühl and V. G. Malkin), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG. doi: 10.1002/3527601678.ch35
Editor Information
- 3
Institute of Inorganic Chemistry, University of Würzburg, Am Hubland, 97074 Würzburg, Germany
- 4
Max-Planck-Institute for Coal Research, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany
- 5
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, SK-84536 Bratislava, Slovak Republic
Publication History
- Published Online: 9 JUN 2004
- Published Print: 25 MAY 2004
ISBN Information
Print ISBN: 9783527307791
Online ISBN: 9783527601677
- Summary
- Chapter
Keywords:
- computation of hyperfine coupling tensors;
- ab initio approach;
- Pople basis sets;
- density functional theory;
- environmental effects;
- biological radicals
Summary
This chapter contains sections titled:
Introduction
Insight Gained from a Conventional Ab Initio Approach
Benchmark Results Using Conventional Methods on Static Gas-phase Structures
The Performance of Contracted Pople Basis Sets for Small Radicals Consisting Only of First-Row Atoms
Density Functional Theory: An Alternative to a Conventional Ab Initio Approach
Consideration of Environmental Effects
Illustration of the Applications of DFT Methods to Biological Radicals
Summary