TY  - DATA
AU  - Ramanantoanina, Harry
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
AU  - Daul, Claude
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3481
PB  - Wiley-Blackwell, Hoboken
T2  - International Journal of Quantum Chemistry
T1  - Supplementary data for article: Ramanantoanina, H.; Gruden-Pavlović, M.; Zlatar, M.; Daul, C. Density Functional Theory Study of the Multimode Jahn-Teller Problem in the Fullerene Anion. International Journal of Quantum Chemistry 2013, 113 (6), 802–807. https://doi.org/10.1002/qua.24080
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3481
ER  - 

@misc{
author = "Ramanantoanina, Harry and Gruden-Pavlović, Maja and Zlatar, Matija and Daul, Claude",
year = "2013",
publisher = "Wiley-Blackwell, Hoboken",
journal = "International Journal of Quantum Chemistry",
title = "Supplementary data for article: Ramanantoanina, H.; Gruden-Pavlović, M.; Zlatar, M.; Daul, C. Density Functional Theory Study of the Multimode Jahn-Teller Problem in the Fullerene Anion. International Journal of Quantum Chemistry 2013, 113 (6), 802–807. https://doi.org/10.1002/qua.24080",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3481"
}

Ramanantoanina, H., Gruden-Pavlović, M., Zlatar, M.,& Daul, C.. (2013). Supplementary data for article: Ramanantoanina, H.; Gruden-Pavlović, M.; Zlatar, M.; Daul, C. Density Functional Theory Study of the Multimode Jahn-Teller Problem in the Fullerene Anion. International Journal of Quantum Chemistry 2013, 113 (6), 802–807. https://doi.org/10.1002/qua.24080. in International Journal of Quantum Chemistry
Wiley-Blackwell, Hoboken..
https://hdl.handle.net/21.15107/rcub_cherry_3481

Ramanantoanina H, Gruden-Pavlović M, Zlatar M, Daul C. Supplementary data for article: Ramanantoanina, H.; Gruden-Pavlović, M.; Zlatar, M.; Daul, C. Density Functional Theory Study of the Multimode Jahn-Teller Problem in the Fullerene Anion. International Journal of Quantum Chemistry 2013, 113 (6), 802–807. https://doi.org/10.1002/qua.24080. in International Journal of Quantum Chemistry. 2013;.
https://hdl.handle.net/21.15107/rcub_cherry_3481 .

Ramanantoanina, Harry, Gruden-Pavlović, Maja, Zlatar, Matija, Daul, Claude, "Supplementary data for article: Ramanantoanina, H.; Gruden-Pavlović, M.; Zlatar, M.; Daul, C. Density Functional Theory Study of the Multimode Jahn-Teller Problem in the Fullerene Anion. International Journal of Quantum Chemistry 2013, 113 (6), 802–807. https://doi.org/10.1002/qua.24080" in International Journal of Quantum Chemistry (2013),
https://hdl.handle.net/21.15107/rcub_cherry_3481 .

TY  - JOUR
AU  - Ramanantoanina, Harry
AU  - Zlatar, Matija
AU  - Garcia-Fernandez, Pablo
AU  - Daul, Claude
AU  - Gruden-Pavlović, Maja
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3496
AB  - A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn-Teller effect is presented. The method utilizes the information obtained by DFT calculations on a distorted stationary point on the APES. The essence of the model is to express the distortion along a model minimal energy path called Intrinsic Distortion Path (IDP), projecting the geometry of the system on the normal modes of the either high-symmetry (HS) or low symmetry (LS) nuclear configuration. This allows us to determine the significance of all of the involved normal modes along a relevant particular path of distortion, and the direct calculation of the vibronic coupling constants. The IDP analysis is illustrated by the discussion of the multimode H circle times (g + 2h) JT effect in fullerene cations (C-60(+)) giving a deep insight into the origin and the mechanism of vibronic coupling in fullerene based molecules.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - General treatment of the multimode Jahn-Teller effect: study of fullerene cations
VL  - 15
IS  - 4
SP  - 1252
EP  - 1259
DO  - 10.1039/c2cp43591h
ER  - 

@article{
author = "Ramanantoanina, Harry and Zlatar, Matija and Garcia-Fernandez, Pablo and Daul, Claude and Gruden-Pavlović, Maja",
year = "2013",
abstract = "A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn-Teller effect is presented. The method utilizes the information obtained by DFT calculations on a distorted stationary point on the APES. The essence of the model is to express the distortion along a model minimal energy path called Intrinsic Distortion Path (IDP), projecting the geometry of the system on the normal modes of the either high-symmetry (HS) or low symmetry (LS) nuclear configuration. This allows us to determine the significance of all of the involved normal modes along a relevant particular path of distortion, and the direct calculation of the vibronic coupling constants. The IDP analysis is illustrated by the discussion of the multimode H circle times (g + 2h) JT effect in fullerene cations (C-60(+)) giving a deep insight into the origin and the mechanism of vibronic coupling in fullerene based molecules.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "General treatment of the multimode Jahn-Teller effect: study of fullerene cations",
volume = "15",
number = "4",
pages = "1252-1259",
doi = "10.1039/c2cp43591h"
}

Ramanantoanina, H., Zlatar, M., Garcia-Fernandez, P., Daul, C.,& Gruden-Pavlović, M.. (2013). General treatment of the multimode Jahn-Teller effect: study of fullerene cations. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 15(4), 1252-1259.
https://doi.org/10.1039/c2cp43591h

Ramanantoanina H, Zlatar M, Garcia-Fernandez P, Daul C, Gruden-Pavlović M. General treatment of the multimode Jahn-Teller effect: study of fullerene cations. in Physical Chemistry Chemical Physics. 2013;15(4):1252-1259.
doi:10.1039/c2cp43591h .

Ramanantoanina, Harry, Zlatar, Matija, Garcia-Fernandez, Pablo, Daul, Claude, Gruden-Pavlović, Maja, "General treatment of the multimode Jahn-Teller effect: study of fullerene cations" in Physical Chemistry Chemical Physics, 15, no. 4 (2013):1252-1259,
https://doi.org/10.1039/c2cp43591h . .

TY  - JOUR
AU  - Ramanantoanina, Harry
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
AU  - Daul, Claude
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1599
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 . .

TY  - JOUR
AU  - Ramanantoanina, Harry
AU  - Zlatar, Matija
AU  - Garcia-Fernandez, Pablo
AU  - Daul, Claude
AU  - Gruden-Pavlović, Maja
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1562
AB  - A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn-Teller effect is presented. The method utilizes the information obtained by DFT calculations on a distorted stationary point on the APES. The essence of the model is to express the distortion along a model minimal energy path called Intrinsic Distortion Path (IDP), projecting the geometry of the system on the normal modes of the either high-symmetry (HS) or low symmetry (LS) nuclear configuration. This allows us to determine the significance of all of the involved normal modes along a relevant particular path of distortion, and the direct calculation of the vibronic coupling constants. The IDP analysis is illustrated by the discussion of the multimode H circle times (g + 2h) JT effect in fullerene cations (C-60(+)) giving a deep insight into the origin and the mechanism of vibronic coupling in fullerene based molecules.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - General treatment of the multimode Jahn-Teller effect: study of fullerene cations
VL  - 15
IS  - 4
SP  - 1252
EP  - 1259
DO  - 10.1039/c2cp43591h
ER  - 

@article{
author = "Ramanantoanina, Harry and Zlatar, Matija and Garcia-Fernandez, Pablo and Daul, Claude and Gruden-Pavlović, Maja",
year = "2013",
abstract = "A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn-Teller effect is presented. The method utilizes the information obtained by DFT calculations on a distorted stationary point on the APES. The essence of the model is to express the distortion along a model minimal energy path called Intrinsic Distortion Path (IDP), projecting the geometry of the system on the normal modes of the either high-symmetry (HS) or low symmetry (LS) nuclear configuration. This allows us to determine the significance of all of the involved normal modes along a relevant particular path of distortion, and the direct calculation of the vibronic coupling constants. The IDP analysis is illustrated by the discussion of the multimode H circle times (g + 2h) JT effect in fullerene cations (C-60(+)) giving a deep insight into the origin and the mechanism of vibronic coupling in fullerene based molecules.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "General treatment of the multimode Jahn-Teller effect: study of fullerene cations",
volume = "15",
number = "4",
pages = "1252-1259",
doi = "10.1039/c2cp43591h"
}

Ramanantoanina, H., Zlatar, M., Garcia-Fernandez, P., Daul, C.,& Gruden-Pavlović, M.. (2013). General treatment of the multimode Jahn-Teller effect: study of fullerene cations. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 15(4), 1252-1259.
https://doi.org/10.1039/c2cp43591h

Ramanantoanina H, Zlatar M, Garcia-Fernandez P, Daul C, Gruden-Pavlović M. General treatment of the multimode Jahn-Teller effect: study of fullerene cations. in Physical Chemistry Chemical Physics. 2013;15(4):1252-1259.
doi:10.1039/c2cp43591h .

Ramanantoanina, Harry, Zlatar, Matija, Garcia-Fernandez, Pablo, Daul, Claude, Gruden-Pavlović, Maja, "General treatment of the multimode Jahn-Teller effect: study of fullerene cations" in Physical Chemistry Chemical Physics, 15, no. 4 (2013):1252-1259,
https://doi.org/10.1039/c2cp43591h . .