The choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theory
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2013
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Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
multideterminantal density functional theory / exchange-correlation functional / JahnTeller effect / small aromatic organic radicals / metal clusters / organometallic compounds / Werner-type complexesIzvor:
International Journal of Quantum Chemistry, 2013, 113, 6, 859-864Izdavač:
- Wiley-Blackwell, Hoboken
Finansiranje / projekti:
- Racionalni dizajn i sinteza biološki aktivnih i koordinacionih jedinjenja i funkcionalnih materijala, relevantnih u (bio)nanotehnologiji (RS-172035)
- Swiss National Science Foundation
DOI: 10.1002/qua.24245
ISSN: 0020-7608
WoS: 000314928300017
Scopus: 2-s2.0-84873718449
Institucija/grupa
IHTMTY - 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 . .