Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals
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2011
Authors
Gruden-Pavlović, MajaGarcia-Fernandez, Pablo
Anđelković, Ljubica
Daul, Claude
Zlatar, Matija
Article (Published version)
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The family of the Jahn-Teller (JT) active hydrocarbon rings, CH (n = 5-7), was analyzed by the means of multideterminantal density functional theory (DFT) approach. The multimode problem was addressed using the intrinsic distortion path (IDP) method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation. Partitioning of the stabilization energy into the various physically meaningful terms arising from Kohn Sham DFT has been performed to get further chemical insight into the coupling of the nuclear movements and the electron distribution.
Source:
Journal of Physical Chemistry A, 2011, 115, 39, 10801-10813Publisher:
- American Chemical Society (ACS)
Funding / projects:
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-MESTD-Basic Research (BR or ON)-172035)
- Swiss National Science Foundation
DOI: 10.1021/jp206083j
ISSN: 1089-5639
PubMed: 21875069
WoS: 000295245300017
Scopus: 2-s2.0-80053397548
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IHTMTY - JOUR AU - Gruden-Pavlović, Maja AU - Garcia-Fernandez, Pablo AU - Anđelković, Ljubica AU - Daul, Claude AU - Zlatar, Matija PY - 2011 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/851 AB - The family of the Jahn-Teller (JT) active hydrocarbon rings, CH (n = 5-7), was analyzed by the means of multideterminantal density functional theory (DFT) approach. The multimode problem was addressed using the intrinsic distortion path (IDP) method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation. Partitioning of the stabilization energy into the various physically meaningful terms arising from Kohn Sham DFT has been performed to get further chemical insight into the coupling of the nuclear movements and the electron distribution. PB - American Chemical Society (ACS) T2 - Journal of Physical Chemistry A T1 - Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals VL - 115 IS - 39 SP - 10801 EP - 10813 DO - 10.1021/jp206083j ER -
@article{ author = "Gruden-Pavlović, Maja and Garcia-Fernandez, Pablo and Anđelković, Ljubica and Daul, Claude and Zlatar, Matija", year = "2011", abstract = "The family of the Jahn-Teller (JT) active hydrocarbon rings, CH (n = 5-7), was analyzed by the means of multideterminantal density functional theory (DFT) approach. The multimode problem was addressed using the intrinsic distortion path (IDP) method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation. Partitioning of the stabilization energy into the various physically meaningful terms arising from Kohn Sham DFT has been performed to get further chemical insight into the coupling of the nuclear movements and the electron distribution.", publisher = "American Chemical Society (ACS)", journal = "Journal of Physical Chemistry A", title = "Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals", volume = "115", number = "39", pages = "10801-10813", doi = "10.1021/jp206083j" }
Gruden-Pavlović, M., Garcia-Fernandez, P., Anđelković, L., Daul, C.,& Zlatar, M.. (2011). Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals. in Journal of Physical Chemistry A American Chemical Society (ACS)., 115(39), 10801-10813. https://doi.org/10.1021/jp206083j
Gruden-Pavlović M, Garcia-Fernandez P, Anđelković L, Daul C, Zlatar M. Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals. in Journal of Physical Chemistry A. 2011;115(39):10801-10813. doi:10.1021/jp206083j .
Gruden-Pavlović, Maja, Garcia-Fernandez, Pablo, Anđelković, Ljubica, Daul, Claude, Zlatar, Matija, "Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals" in Journal of Physical Chemistry A, 115, no. 39 (2011):10801-10813, https://doi.org/10.1021/jp206083j . .