Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States
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2015
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John Wiley & Sons, Ltd
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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 Wile...y & Sons, Ltd. All rights reserved.
Keywords:
Density functional approximations / Density functional theory / Ligand field theory / Spin states / Transition metal compoundsSource:
Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity, 2015, 7-34Publisher:
- John Wiley & Sons, Ltd
Funding / projects:
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
- Swiss National Science Foundation
- Spanish Ministry of Economy (CTQ2011-25086/BQU)
- DIUE of the Generalitat de Catalunya (2014SGR1202)
- FEDER fund (UNGI08-4E-003)
- COST Action CM1305 ECOSTBio (Explicit Control Over Spin-states in Technology and Biochemistry)
DOI: 10.1002/9781118898277.ch2
ISBN: 9781118898277 (Online); 9781118898314 (Print)
Scopus: 2-s2.0-84958683184
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IHTMTY - CHAP AU - Daul, Claude AU - Zlatar, Matija AU - Gruden-Pavlović, Maja AU - Swart, Marcel PY - 2015 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/2672 AB - 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. PB - John Wiley & Sons, Ltd T2 - Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity T1 - Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States SP - 7 EP - 34 DO - 10.1002/9781118898277.ch2 ER -
@inbook{ author = "Daul, Claude and Zlatar, Matija and Gruden-Pavlović, Maja and Swart, Marcel", year = "2015", 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.", publisher = "John Wiley & Sons, Ltd", journal = "Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity", booktitle = "Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States", pages = "7-34", doi = "10.1002/9781118898277.ch2" }
Daul, C., Zlatar, M., Gruden-Pavlović, M.,& Swart, M.. (2015). Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States. in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity John Wiley & Sons, Ltd., 7-34. https://doi.org/10.1002/9781118898277.ch2
Daul C, Zlatar M, Gruden-Pavlović M, Swart M. Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States. in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity. 2015;:7-34. doi:10.1002/9781118898277.ch2 .
Daul, Claude, Zlatar, Matija, Gruden-Pavlović, Maja, Swart, Marcel, "Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States" in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity (2015):7-34, https://doi.org/10.1002/9781118898277.ch2 . .