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

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dc.contributor.author Costa, Ramon ko
dc.contributor.author Valero, Rosendo ko
dc.contributor.author Maneru, Daniel Reta ko
dc.contributor.author Moreira, Iberio de P.R. ko
dc.contributor.author Illas, Francesc ko
dc.date.available 2015-04-02T04:09:59Z -
dc.date.created 2015-04-01 ko
dc.date.issued 2015-03 ko
dc.identifier.citation JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.11, no.3, pp.1006 - 1019 ko
dc.identifier.issn 1549-9618 ko
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/11141 -
dc.description.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. ko
dc.description.statementofresponsibility close -
dc.language 영어 ko
dc.publisher AMER CHEMICAL SOC ko
dc.title Spin adapted versus broken symmetry approaches in the description of magnetic coupling in heterodinuclear complexes ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-84924415013 ko
dc.identifier.wosid 000350918300018 ko
dc.type.rims ART ko
dc.description.wostc 2 *
dc.description.scopustc 1 *
dc.date.tcdate 2015-12-28 *
dc.date.scptcdate 2015-11-04 *
dc.identifier.doi 10.1021/ct5011483 ko
dc.identifier.url http://pubs.acs.org/doi/abs/10.1021/ct5011483 ko
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