The choice of the exchange-correlation functional for the determination of the jahn–teller parameters by the density functional theory
- Andjelković, Ljubica Center for Chemistry, IHTM, University of Belgrade, Serbia
- Gruden-Pavlović, Maja Faculty of Chemistry, University of Belgrade, Serbia
- Daul, Claude Department of Chemistry, University of Fribourg, Switzerland
- Zlatar, Matija Center for Chemistry, IHTM, University of Belgrade, Serbia
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22.06.2012
Published in:
- International Journal of Quantum Chemistry. - 2013, vol. 113, no. 6, p. 859-864
multideterminantal density functional theory
exchange correlation functional
Jahn Teller effect
small aromatic organic radicals
metal clusters
organometallic compounds
Werner type complexes
English
The Jahn–Teller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 4–7), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4−), and tris(acetylacetonato)manganese(III) ([Mn(acac)3]) have been evaluated by the means of the multideterminantal density functional theory using the most common approximations, to clarify which type of exchange-correlation functional should be used in analysis of the JT effect. The results are compared with available experimental and theoretical data. The choice of the functional strongly depends on the chemical system at hand, but to obtain fast and qualitatively reliable results, the local density approximation may be taken as satisfactory, regardless of the diversity of the systems prone to a JT distortion.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 29568
- DOI 10.1002/qua.24245
- Persistent URL
- https://folia.unifr.ch/unifr/documents/302601
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