Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion
Abstract
The fullerene anion, C60, within the Ih point group, is a spherical molecule subject to the T circle times h JahnTeller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and D2h. The last one completely removes the electronic degeneracy, whereas D5d and D3d structures are subject to further JT distortion, leading to C2h minimum energy structure. The multideterminantal density functional theory approach was applied to calculate the JT parameters for all seven different structures of lower symmetry. The multimode problem in this system was addressed using the intrinsic distortion path method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the particular low symmetry minimum energy conformation. Results obtained by both methods are consistent and give direct insight into the coupling of electronic distribution and nuclear movements in C60.
Keywords:
multideterminantal DFT / JahnTeller effect / fullerene anion / multimode problem / intrinsic distortion pathSource:
International Journal of Quantum Chemistry, 2013, 113, 6, 802-807Publisher:
- Wiley-Blackwell, Hoboken
Funding / projects:
DOI: 10.1002/qua.24080
ISSN: 0020-7608
WoS: 000314928300009
Scopus: 2-s2.0-84873722314
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Institution/Community
IHTMTY - JOUR AU - Ramanantoanina, Harry AU - Gruden-Pavlović, Maja AU - Zlatar, Matija AU - Daul, Claude PY - 2013 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1276 AB - The fullerene anion, C60, within the Ih point group, is a spherical molecule subject to the T circle times h JahnTeller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and D2h. The last one completely removes the electronic degeneracy, whereas D5d and D3d structures are subject to further JT distortion, leading to C2h minimum energy structure. The multideterminantal density functional theory approach was applied to calculate the JT parameters for all seven different structures of lower symmetry. The multimode problem in this system was addressed using the intrinsic distortion path method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the particular low symmetry minimum energy conformation. Results obtained by both methods are consistent and give direct insight into the coupling of electronic distribution and nuclear movements in C60. PB - Wiley-Blackwell, Hoboken T2 - International Journal of Quantum Chemistry T1 - Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion VL - 113 IS - 6 SP - 802 EP - 807 DO - 10.1002/qua.24080 ER -
@article{ author = "Ramanantoanina, Harry and Gruden-Pavlović, Maja and Zlatar, Matija and Daul, Claude", year = "2013", abstract = "The fullerene anion, C60, within the Ih point group, is a spherical molecule subject to the T circle times h JahnTeller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and D2h. The last one completely removes the electronic degeneracy, whereas D5d and D3d structures are subject to further JT distortion, leading to C2h minimum energy structure. The multideterminantal density functional theory approach was applied to calculate the JT parameters for all seven different structures of lower symmetry. The multimode problem in this system was addressed using the intrinsic distortion path method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the particular low symmetry minimum energy conformation. Results obtained by both methods are consistent and give direct insight into the coupling of electronic distribution and nuclear movements in C60.", publisher = "Wiley-Blackwell, Hoboken", journal = "International Journal of Quantum Chemistry", title = "Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion", volume = "113", number = "6", pages = "802-807", doi = "10.1002/qua.24080" }
Ramanantoanina, H., Gruden-Pavlović, M., Zlatar, M.,& Daul, C.. (2013). Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion. in International Journal of Quantum Chemistry Wiley-Blackwell, Hoboken., 113(6), 802-807. https://doi.org/10.1002/qua.24080
Ramanantoanina H, Gruden-Pavlović M, Zlatar M, Daul C. Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion. in International Journal of Quantum Chemistry. 2013;113(6):802-807. doi:10.1002/qua.24080 .
Ramanantoanina, Harry, Gruden-Pavlović, Maja, Zlatar, Matija, Daul, Claude, "Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion" in International Journal of Quantum Chemistry, 113, no. 6 (2013):802-807, https://doi.org/10.1002/qua.24080 . .