Calculation Of Nmr And Epr Parameters Theory And Applications Pdf

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Here, readers are given a broad overview of all the pertinent topics, such as basic theory, methodic considerations, benchmark results and applications for both spectroscopy methods in such fields as biochemistry, bioinorganic chemistry as well as with different substance classes, including fullerenes, zeolites and transition metal compounds. The chapters have been written by leading experts in a given area, but with a wider audience in mind.

Calculation of NMR and EPR parameters : theory and applications

EPR spectroscopists have refined the art of interpreting experimental results by means of an effective spin-Hamiltonian SH to a high degree of sophistication [1]. The SH parameters are the principal outcome of an EPR experiment and represent a concise summary of the information content of the experiments. However, the power of the SH approach extends far beyond summarizing experimental results. The SH describes the physics of spin systems so well that it can be used to creatively design new experiments. The behavior of the spin system can be simulated in advance through exact solutions of the quantum mechanical equations of motions in the SH formalism. In this respect it is of major utility that the SH is so simple—it usually works in a low-dimensional Hilbert space that is only spanned by the effective spin degrees of freedom of the system under investigation [2].

Calculation of NMR and EPR Parameters

Handbook of Relativistic Quantum Chemistry pp Cite as. Basic concepts for calculating electronic paramagnetic resonance are discussed, with a focus on methods that are suitable for molecules containing heavy elements. Inclusion of relativistic effects is essential in such calculations. Selected examples are presented to illustrate practical applications of these theoretical methods. Skip to main content. This service is more advanced with JavaScript available. Advertisement Hide.

Wiley Online Library Farbabbildungen. Preis inkl. MwSt, zzgl. This is the first book to present the necessary quantum chemical methods for both resonance types in one handy volume, emphasizing the crucial interrelation between NMR and EPR parameters from a computational and theoretical point of view. Here, readers are given a broad overview of all the pertinent topics, such as basic theory, methodic considerations, benchmark results and applications for both spectroscopy methods in such fields as biochemistry, bioinorganic chemistry as well as with different substance classes, including fullerenes, zeolites and transition metal compounds.


Calculation of NMR and EPR Parameters: Theory and Applications. Editor(s). Prof. Dr. Martin Kaupp; Dr. Michael Bühl; Dr. Vladimir G. Malkin.


Electron paramagnetic resonance

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Spin-Hamiltonian Parameters from First Principle Calculations: Theory and Application

Bühl, Michael

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Relativistic Methods for Calculating Electron Paramagnetic Resonance (EPR) Parameters

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3 Response
  1. Cheney N.

    Electron paramagnetic resonance EPR or electron spin resonance ESR spectroscopy is a method for studying materials with unpaired electrons.

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