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Chemistry - Theoretical and Computational Chemistry | Vibronic Interactions and the Jahn-Teller Effect - Theory and Applications

Vibronic Interactions and the Jahn-Teller Effect

Theory and Applications

Atanasov, Mihail, Daul, Claude, Tregenna-Piggott, Philip L.W. (Eds.)

2012, XXII, 446 p.

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  • Shows the importance of the Jahn-Teller effect and vibronic coupling in general to chemistry, physics, biology and material science
  • Presents contributions of participants of the XXth conference on the Jahn-Teller effect, in Fribourg, Switzerland

The concepts of the Jahn-Teller effect and vibronic coupling are being applied to more and more systems in both chemistry and physics. Aspects of structural chemistry such as the distortion of the nuclear framework to a lower-symmetry conformation have received an increasing attention, as well as the dynamics on the coupled potential energy surfaces.


The Jahn-Teller intersections are now recognized as prototype cases of conical intersections where the nuclear motion is known to be inherently nonadiabatic in nature and interchanges freely between the different potential energy surfaces. In the condensed phase especially, the significance of the Jahn-Teller effect has been increasingly appreciated, following the discovery of superconductivity in the fullerides and of very large ("colossal") magnetoresistance in the manganite perovskites. Indeed, these materials are particularly challenging since the Jahn-Teller interaction competes with electronic correlation effects.  


Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications provides an in-depth discussion of the Jahn-Teller effect and vibronic interactions as reflected by the contributions presented at the XX International Conference on the Jahn-Teller effect, Fribourg, Switzerland, 2010. The following topics have been treated in a clear and concise way:


- Complex topologies of Jahn-Teller effect and conical intersections

- Multi-state vibronic interactions on strongly coupled potential energy surfaces

- Interplay of vibronic and spin-orbit coupling

- Strain in Jahn-Teller systems and cooperative Jahn-Teller effect

- Orbital ordering and its relation to ferromagnetism, ferroelectricity and molecular magnets

- The Jahn-Teller effect in icosahedral systems

- The Jahn-Teller effect and high temperature superconductivity


This book is of interest to a wide audience including academic and industrial theoretical and experimental physicists, chemists, spectroscopists, and crystallographers.

Content Level » Research

Keywords » Jahn-Teller effect - Vibronic coupling

Related subjects » Materials - Theoretical and Computational Chemistry

Table of contents 

Critical Review of Contributions to the Jahn-Teller Symposium JT2010 and Beyond.- Density Functional Theory Study of the Multimode Jahn-Teller Effect – Ground State Distortion of Benzene Cation.- A Symmetry Adapted Approach to the Dynamic  Jahn-Teller Problem.- Group-Theoretical Treatment of Pseudo-Jahn-Teller Systems.- The Dynamic Jahn-Teller Effect in Cu(II)/MgO.- Dynamic and Static Jahn-Teller Effect in Impurities: Determination of the Tunneling Splitting.- Experimental Evaluation of the Jahn-Teller Effect Parameters by Means of Ultrasonic Measurements. Application to Impurity Centers in Crystals.- Raman Scattering for Weakened Bonds in the Intermediate States of Impurity Centers.- Vibronic Transitions to a State with Jahn-Teller Effect: Contribution of Phonons.- Many-Electron Multiplet Theory Applied to O-Vacancies in (i) Nanocrystalline HfO2 and (ii) Non-Crystalline SiO2 and Si Oxynitride Alloys.- C60 Molecules on Surfaces: the Role of Jahn-Teller Effects and Surface Interactions.- The Quadratic p3⊗h Jahn-Teller System as a Model for the  Anion.- Estimation of the Vibronic Coupling Constants of Fullerene Monoanion: Comparison between Experimental and Simulated Results.- Investigations of the Boron Buckyball B80: Bonding Analysis and Chemical Reactivity.- Adiabatic to Diabatic Transformation and Nuclear Dynamics on Diabatic Hamiltonian Constructed by Using Ab-Initio Potential Energy Surfaces and Non - Adiabatic Coupling Terms for Excited States of Sodium Trimer.- Jahn-Teller Effect and Spin-Orbit Coupling in Heavy Alkali Trimers.- Jahn-Teller Transitions in the Fe(II)Fe(III) Bimetallic Oxalates.- Coherent Spin Dependent Landau-Zener Tunneling in Mixed Valence Dimers.- Mixed Valence Iron Dimer in the Generalized Vibronic Model: Optical and Magnetic Properties.- Spectroscopic Detection of Hopping Induced Mixed Valence of Ti and Sc in GdSc1-xTixO3 for x Greater than Percolation Threshold of 0.16.- Vibronic Approach to the Cooperative Spin Transitions in Crystals Based on Cyano-Bridged Pentanuclear M2Fe3 (M=Co, Os) Clusters.- On the Interplay of Jahn-Teller Physics and Mott Physics in the Mechanism of High-Tc Superconductivity.- Vibronic Theory Approach to Ising Model Formalism and Pseudospin-Phonon Coupling in H-Bonded Materials.- Virtual Phonon Exchange Influence on Magnetic Properties of Jahn-Teller Crystals: Triple Electronic Degeneracy.

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