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  Quantum Chemistry and EPR Parameters

Neese, F. (2017). Quantum Chemistry and EPR Parameters. doi:10.1002/9780470034590.emrstm1505.

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 Creators:
Neese, Frank1, Author              
Affiliations:
1Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              

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Free keywords: spin-Hamiltonian parameters;quantum chemistry; density functional theory; coupled cluster theory; effective Hamiltonian; linear-response theory; relativistic effects
 Abstract: In this short article, the relationship of the spin‐Hamiltonian parameters occurring in electron paramagnetic resonance spectroscopy with the geometric and electronic structure of molecules is described. Starting from the nonrelativistic many‐particle Hamiltonian and the necessary relativistic extensions, an effective Hamiltonian approach is introduced that leads to closed‐form expressions for all spin‐Hamiltonian (SH) parameters that are correct to second order. The translation into an analytic derivative linear‐response treatment is briefly described. The latter is the method of choice for actual implementations in the framework of quantum chemical approximations. Of the myriad of possible approximations, Hartree–Fock theory, coupled‐cluster theory, and density functional theory are briefly reviewed. To illustrate the subtleties met in calculating SH parameters, the issues related to calculating isotropic and dipolar hyperfine interactions are discussed in some detail. Methods to treat large systems and environment effects are briefly touched before concluding the article with an illustrative example of a combined EPR spectroscopic and quantum chemical study on an enzyme active site.

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Language(s): eng - English
 Dates: 2017-03-19
 Publication Status: Published online
 Pages: 22
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/9780470034590.emrstm1505
 Degree: -

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Title: emagres, The Ultimate Online Resource for NMR, EPR and MRI
Source Genre: Handbook
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Publ. Info: Hoboken : John Wiley & Sons
Pages: - Volume / Issue: 6 (1) Sequence Number: - Start / End Page: - Identifier: ISBN: 9780470034590
DOI: 10.1002/9780470034590