General treatment of the multimode Jahn-Teller effect: study of fullerene cations
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 mode...
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| Published in | Physical chemistry chemical physics : PCCP Vol. 15; no. 4; pp. 1252 - 1259 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Cambridge
Royal Society of Chemistry
28.01.2013
|
| Subjects | |
| Online Access | Get full text |
| ISSN | 1463-9076 1463-9084 1463-9084 |
| DOI | 10.1039/c2cp43591h |
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| 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 ⊗ (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.
A general approach, fully non-empirical, to analyse the multimode distortion using multideterminantal-DFT and Intrinsic Distortion Path methods has been presented and illustrated on C
60
+
. |
|---|---|
| AbstractList | 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 [otimes] (g + 2h) JT effect in fullerene cations (C sub(60) super(+)) giving a deep insight into the origin and the mechanism of vibronic coupling in fullerene based molecules. 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 ⊗ (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. 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 ⊗ (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. A general approach, fully non-empirical, to analyse the multimode distortion using multideterminantal-DFT and Intrinsic Distortion Path methods has been presented and illustrated on C 60 + . 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 ⊗ (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.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 ⊗ (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. |
| Author | Daul, Claude Zlatar, Matija García-Fernández, Pablo Ramanantoanina, Harry Gruden-Pavlovi, Maja |
| AuthorAffiliation | Department of Chemistry Ciencias de la Tierra y Física de la Materia Condensada Universidad de Cantabria Faculty of Chemistry University of Fribourg University of Belgrade Center for Chemistry IChTM |
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| References_xml | – issn: 1976 publication-title: Symmetry Rules for Chemical reactions doi: Pearson – issn: 2006 publication-title: The Jahn-Teller Effect in C and Other Icosahedral Complexes doi: Chancey O'Brien – issn: 2006 publication-title: The Jahn-Teller Effect doi: Bersuker – issn: 2009 end-page: p 3-23 publication-title: The Jahn-Teller-Effect Fundamentals and Implications for Physics and Chemistry Springer Series in Chemical Physics doi: Bersuker – issn: 2005 end-page: p 1352-1354 publication-title: Superconductivity in Complex Systems Structure and Bonding doi: Gunnarsson Han Koch Crespi – issn: 1989 end-page: p 125-159 publication-title: Stereochemistry and Bonding Structure and Bonding doi: Ceulemans Vanquickenborne – issn: 2010 publication-title: Electronic Structure and Properties of Transition Metal Compounds doi: Bersuker – issn: 1989 publication-title: Vibronic interactions in Molecules and Crystals doi: Bersuker Polinger – issn: 2012 end-page: p 105-142 publication-title: Vibronic Interactions and Jahn-Teller effect: Theory and Applications Progress in Theoretical Chemistry and Physics doi: Garcia-Fernandez Trueba Barriuso Aramburu Moreno – issn: 2009 end-page: p 131-165 publication-title: The Jahn-Teller-Effect, Fundamentals and Implications for Physics and Chemistry Springer Series in Chemical Physics doi: Zlatar Schläpfer Daul – issn: 1993 end-page: p 424-457 publication-title: Perovskite-type Oxides-The New Approach to High-Tc Superconductivity doi: Bednorz Müler – issn: 2012 end-page: p 143-146 publication-title: Vibronic Interactions and Jahn-Teller effect: Theory and Applications Progress in Theoretical Chemistry and Physics doi: Gudkov Bersuker – issn: 2009 publication-title: ADF2009.01 doi: Baerends Autschbach Bashford Bérces Bickelhaupt Bo Boerrigter Cavallo Chong Deng Dickson Ellis van Faassen Fan Fischer Guerra Ghysels Giammona van Gisbergen Götz Groeneveld Gritsenko Groening Harris van den Hoek Jacob Jacobsen Jensen van Kessel Kootstra Krykunov van Lenthe McCormack Michalak Mitoraj Neugebauer Nicu Noodleman Osinga Patchkovskii Philipsen Post Pye Ravenek Rodriguez Ros Schipper Schreckenbach Seth Snijders Sola Swart Swerhone te Velde Vernooijs Versluis Visscher Visser Wang Wesolowski van Wezenbeek Wiesenekker Wolff Woo Yakovlev Ziegler |
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| SubjectTerms | Apes Cations Chemistry Constants Coupling (molecular) Cross-disciplinary physics: materials science; rheology Distortion Exact sciences and technology Fullerenes Fullerenes and related materials; diamonds, graphite General and physical chemistry Jahn-Teller effect Materials science Mathematical models Physics Specific materials |
| Title | General treatment of the multimode Jahn-Teller effect: study of fullerene cations |
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