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Spin adapted versus broken symmetry approaches in the description of magnetic coupling in heterodinuclear complexes

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Title
Spin adapted versus broken symmetry approaches in the description of magnetic coupling in heterodinuclear complexes
Author
Costa, RamonValero, RosendoManeru, Daniel RetaMoreira, Iberio de P.R.Illas, Francesc
Issue Date
2015-03
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.11, no.3, pp.1006 - 1019
Abstract
The performance of a series of wave function and density functional theory based methods in predicting the magnetic coupling constant of a family of heterodinuclear magnetic complexes has been studied. For the former, the accuracy is similar to other simple cases involving homodinuclear complexes, the main limitation being a sufficient inclusion of dynamical correlation effects. Nevertheless, these series of calculations provide an appropriate benchmark for density functional theory based methods. Here, the usual broken symmetry approach provides a convenient framework to predict the magnetic coupling constants but requires deriving the appropriate mapping. At variance with simple dinuclear complexes, spin projection based techniques cannot recover the corresponding (approximate) spin adapted solution. Present results also show that current implementation of spin flip techniques leads to unphysical results.
URI
https://scholarworks.unist.ac.kr/handle/201301/11141
URL
http://pubs.acs.org/doi/abs/10.1021/ct5011483
DOI
10.1021/ct5011483
ISSN
1549-9618
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