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  A First-Principles Approach to the Calculation of the on-Site Zero-Field Splitting in Polynuclear Transition Metal Complexes

Retegan, M., Cox, N., Pantazis, D. A., & Neese, F. (2014). A First-Principles Approach to the Calculation of the on-Site Zero-Field Splitting in Polynuclear Transition Metal Complexes. Inorganic Chemistry, 53(21), 11785-11793. doi:10.1021/ic502081c.

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 Creators:
Retegan, Marius1, Author           
Cox, Nicholas2, Author           
Pantazis, Dimitrios A.1, Author           
Neese, Frank1, Author           
Affiliations:
1Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              
2Research Department Lubitz, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023873              

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 Abstract: The interpretation of electron paramagnetic resonance spectra of polynuclear transition metal complexes in terms of individual contributions from each paramagnetic center can be greatly facilitated by the availability of theoretical methods that enable the reliable prediction of local spectroscopic parameters. In this work we report an approach that enables the application of multireference ab initio methods for the calculation of local zero field splitting tensors, one of the leading terms in the spin Hamiltonian for exchange-coupled systems of high nuclearity. The method referred to as local complete active space configuration interaction (L-CASCI) represents a multireference calculation with an active space composed of local orbitals of the center of interest. By successive permutation of the active space to include the localized orbitals corresponding to a particular center of the complex, all on-site parameters can be easily obtained at a high-level of theory with a corresponding low computational cost. Benchmark calculations on synthetic complexes confirm the validity of the approach. As an example of the applicability of the L-CASCI method to large systems, we determine the local anisotropy of the Mn(III) ion of the tetranuclear manganese cluster of photosystem II in both structural forms of its S2 state.

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Language(s): eng - English
 Dates: 2014-08-292014-10-232014-11-03
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ic502081c
 Degree: -

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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 53 (21) Sequence Number: - Start / End Page: 11785 - 11793 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669