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Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States
dc.creator | Daul, Claude | |
dc.creator | Zlatar, Matija | |
dc.creator | Gruden-Pavlović, Maja | |
dc.creator | Swart, Marcel | |
dc.date.accessioned | 2019-04-22T21:16:29Z | |
dc.date.available | 2019-04-22T21:16:29Z | |
dc.date.issued | 2015 | |
dc.identifier.isbn | 9781118898277 (Online); 9781118898314 (Print) | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/2672 | |
dc.description.abstract | Density functional approximations (DFAs) are often used to predict the energetic of transition metal (TM) compounds although an accurate prediction of the energy difference between close lying states of different spin multiplicity is still challenging. The reliability of density functional theory (DFT) methods for giving a proper description of relative spin state energies depends largely on the functional form of the exchange functional. This chapter briefly reviews some of the recent validation studies with the OPBE, SSB-D and S12g functionals, the favorite functionals, on some difficult cases, although the reader must be aware that different research groups would recommend the use of different density functionals for studying spin-state splittings. It shows some typical examples of ligand field (LF)-DFT, with emphasis on the accuracy of spin-forbidden transition, and usefulness of functionals designed for spin states, that is, OPBE, SSB-D and S12g on LF-DFT results. © 2016 John Wiley & Sons, Ltd. All rights reserved. | en |
dc.publisher | John Wiley & Sons, Ltd | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.relation | Swiss National Science Foundation | |
dc.relation | Spanish Ministry of Economy (CTQ2011-25086/BQU) | |
dc.relation | DIUE of the Generalitat de Catalunya (2014SGR1202) | |
dc.relation | FEDER fund (UNGI08-4E-003) | |
dc.relation | COST Action CM1305 ECOSTBio (Explicit Control Over Spin-states in Technology and Biochemistry) | |
dc.rights | restrictedAccess | |
dc.source | Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity | |
dc.subject | Density functional approximations | en |
dc.subject | Density functional theory | en |
dc.subject | Ligand field theory | en |
dc.subject | Spin states | en |
dc.subject | Transition metal compounds | en |
dc.title | Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States | en |
dc.type | bookPart | |
dc.rights.license | ARR | |
dcterms.abstract | Даул, Цлауде; Златар, Матија; Груден-Павловић, Маја; Сwарт, Марцел; | |
dc.rights.holder | John Wiley & Sons, Ltd | |
dc.citation.spage | 7 | |
dc.citation.epage | 34 | |
dc.citation.rank | M13 | |
dc.identifier.doi | 10.1002/9781118898277.ch2 | |
dc.identifier.scopus | 2-s2.0-84958683184 | |
dc.type.version | publishedVersion |