General treatment of the multimode Jahn-Teller effect: study of fullerene cations
Аутори
Ramanantoanina, Harry
Zlatar, Matija

Garcia-Fernandez, Pablo

Daul, Claude

Gruden-Pavlović, Maja

Чланак у часопису (Рецензирана верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Извор:
Physical Chemistry Chemical Physics, 2013, 15, 4, 1252-1259Издавач:
- Royal Soc Chemistry, Cambridge
Финансирање / пројекти:
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-172035)
- Serbian-Spanish bilateral project [451-03-02635/2011-14/5, PRI-AIBSE-2011-1230]
- Swiss National Science Foundation
- Spanish Ministerio de Industria e Innovacion [FIS2009-07083]
DOI: 10.1039/c2cp43591h
ISSN: 1463-9076
PubMed: 23229375
WoS: 000312462400024
Scopus: 2-s2.0-84871760540
Институција/група
IHTMTY - JOUR AU - Ramanantoanina, Harry AU - Zlatar, Matija AU - Garcia-Fernandez, Pablo AU - Daul, Claude AU - Gruden-Pavlović, Maja PY - 2013 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/2635 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 . .