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The choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theory

Authorized Users Only
2013
Authors
Anđelković, Ljubica
Gruden-Pavlović, Maja
Daul, Claude
Zlatar, Matija
Article (Published version)
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Abstract
The JahnTeller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 47), 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.
Keywords:
multideterminantal density functional theory / exchange-correlation functional / JahnTeller effect / small aromatic organic radicals / metal clusters / organometallic compounds / Werner-type complexes
Source:
International Journal of Quantum Chemistry, 2013, 113, 6, 859-864
Publisher:
  • Wiley-Blackwell, Hoboken
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

DOI: 10.1002/qua.24245

ISSN: 0020-7608

WoS: 000314928300017

Scopus: 2-s2.0-84873718449
[ Google Scholar ]
13
12
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/1277
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Gruden-Pavlović, Maja
AU  - Daul, Claude
AU  - Zlatar, Matija
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1277
AB  - The JahnTeller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 47), 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.
PB  - Wiley-Blackwell, Hoboken
T2  - International Journal of Quantum Chemistry
T1  - The choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theory
VL  - 113
IS  - 6
SP  - 859
EP  - 864
DO  - 10.1002/qua.24245
ER  - 
@article{
author = "Anđelković, Ljubica and Gruden-Pavlović, Maja and Daul, Claude and Zlatar, Matija",
year = "2013",
abstract = "The JahnTeller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 47), 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.",
publisher = "Wiley-Blackwell, Hoboken",
journal = "International Journal of Quantum Chemistry",
title = "The choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theory",
volume = "113",
number = "6",
pages = "859-864",
doi = "10.1002/qua.24245"
}
Anđelković, L., Gruden-Pavlović, M., Daul, C.,& Zlatar, M.. (2013). The choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theory. in International Journal of Quantum Chemistry
Wiley-Blackwell, Hoboken., 113(6), 859-864.
https://doi.org/10.1002/qua.24245
Anđelković L, Gruden-Pavlović M, Daul C, Zlatar M. The choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theory. in International Journal of Quantum Chemistry. 2013;113(6):859-864.
doi:10.1002/qua.24245 .
Anđelković, Ljubica, Gruden-Pavlović, Maja, Daul, Claude, Zlatar, Matija, "The choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theory" in International Journal of Quantum Chemistry, 113, no. 6 (2013):859-864,
https://doi.org/10.1002/qua.24245 . .

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