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, 1252-1259
TY - 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 . .
