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Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes : wave function and density functional approaches
density functional theory
ground states
spin orbit interactions
spin relaxation
wave functions
The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H_{2}O)^{-}, Gd(III)DTPA(H_{2}O)^{2-}, and Gd(III)(H_{2}O)_{8}^{3+} in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.
dc.abstract.en | The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H_{2}O)^{-}, Gd(III)DTPA(H_{2}O)^{2-}, and Gd(III)(H_{2}O)_{8}^{3+} in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude. | pl |
dc.affiliation | Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego | pl |
dc.contributor.author | Khan, Shehryar | pl |
dc.contributor.author | Kowalewski, Jozef | pl |
dc.contributor.author | Odelius, Michael | pl |
dc.contributor.author | Kruk, Danuta | pl |
dc.contributor.author | Kubica, Aleksandra - 106976 | pl |
dc.date.accessioned | 2016-06-22T12:33:49Z | |
dc.date.available | 2016-06-22T12:33:49Z | |
dc.date.issued | 2015 | pl |
dc.description.number | 3 | pl |
dc.description.publication | 0,7 | pl |
dc.description.volume | 142 | pl |
dc.identifier.articleid | 034304 | pl |
dc.identifier.doi | 10.1063/1.4905559 | pl |
dc.identifier.eissn | 1089-7690 | pl |
dc.identifier.eissn | 1520-9032 | pl |
dc.identifier.issn | 0021-9606 | pl |
dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/28202 | |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights | Dodaję tylko opis bibliograficzny | * |
dc.rights.licence | bez licencji | |
dc.rights.uri | * | |
dc.subject.en | density functional theory | pl |
dc.subject.en | ground states | pl |
dc.subject.en | spin orbit interactions | pl |
dc.subject.en | spin relaxation | pl |
dc.subject.en | wave functions | pl |
dc.subtype | Article | pl |
dc.title | Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes : wave function and density functional approaches | pl |
dc.title.journal | The Journal of Chemical Physics | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |