Jahn-Teller Effect in C60 and Other Icosahedral Complexes

C. C. Chancey is Professor of Physics at Purdue University. M. C. M. O'Brien is a lecturer in theoretical physics at Oxford University.

"This is an important book for scientists involved in the rapidly expanding research on fullerenes, including C60, (C60)in- and (C60)+, which has stimulated research on other icosahedral species... an excellent reference to the fascinating aspects of icosahedral symmetry."--Australian & New Zealand Physicist

• LIST OF FIGURES LIST OF TABLES GLOSSARY OF SYMBOLS 1. Introduction 1.1 From Past to Present 1.2 Definition and History 1.3 The EXXXBeta (1) Interaction 1.4 The Berry Phase 1.5 Icosahedral Complexes 1.5.1 C(60)-Based Materials 1.5.2 Other Icosahedral Clusters 2. Icosahedral Symmetry and Its Effects 2.1 Icosahedral Symmetry 2.2 Geometry of C(60) and the Group I(h) 2.3 Irreducible Representations of I(h) 2.3.1 Spin Representations: The Double Group 2.4 Electron-Phonon Interactions 2.5 Vibrational Modes and Their Symmetries 2.6 Ham Reduction Factors 2.7 Icosahedral Jahn-Teller Systems 2.7.1 T XXX h and P(n) XXX h 2.7.2 G XXX(g XXX h) 2.7.3 H XXX(g XXX h) 3. T XXX h and P(n) XXX h 3.1 Introduction 3.2 The Potential Energy Surfaces 3.2.1 Rotational Symmetry of T(1) XXX h 3.2.2 The Shape of the Distorted Molecule 3.2.3 "Warping" of the Lowest-APES 3.2.4 Modification for T(2) XXX h 3.2.4 Modification for T(2) XXX h 3.3 The Ground States at Strong Coupling 3.3.1 The Ground States in the Adiabatic Approximation 3.3.2 The Ham Factors in T(1) XXX h 3.3.3 The Ham Factors in T(2) XXX h 3.3.4 The Ground State with Warping 3.4 Intermediate Coupling Strength 3.5 Multiple Occupation of T(1) Orbitals 3.5.1 The Configurations P(2) and P(4) 3.5.2 The Configuration P(3) 3.5.3 Numerical Work on p(n) 3.5.4 Term Splittings and Energy Ordering 3.6 Optical Absorption Spectra 3.6.1 Molecular Spectra 3.6.2 Absorption Bands in Solids: The Cluster Model 3.7 The Introduction of Spin-Orbit Coupling 3.7.1 XXX XXX E(JT) 3.7.2 XXX Comparable to or Larger than E(JT) 4. Electronic Quartets and GXXX(g XXX h) 4.1 Introduction 4.2 G XXX g 4.2.1 The Method of Opik and Pryce 4.2.2 Biharmonic Parametrization of the G Bases 4.2.3 The Geometry of the Ground States 4.2.4 Numerical Phase Tracking 4.2.5 The Ham Factors in G XXX g 4.3 Symmetry and the Two Phase Spaces 4.4 G XXX h 4.4.1 Phase Tracking and the Ground States 4.4.2 The Ham Factors in G XXX h 4.5 G XXX (g XXX h) 4.5.1 G XXX (g XXX h)(eq) and SO(4) Symmetry 4.5.2 The Ham Factors 4.5.3 Other Relative Coupling Strengths 4.6 Broad Band Spectra 4.7 An Overview of G XXX (g XXX h) 5. Electronic Quintets and HXXX(g XXX h) 5.1 Introduction 5.2 H XXX h(4) 5.3 H XXX h in General 5.4 H XXX h(2) 5.4.1 Bases and the Hamiltonian 5.4.2 Rotational Symmetry of H XXX h(2) 5.4.3 The Ground States at Strong Coupling 5.5 H XXX g 5.6 H XXX (g XXX h(4)(eq) 5.7 H XXX (g XXX h(4) XXX h(2))(eq) 5.7.1 The Ham Reduction Factors 5.8 H XXX (g XXX h) 6. Bridge to Experiment 6.1 Multimode Effects: Cluster Models 6.1.1 A Cluster Model for the Low Energy States 6.1.2 A Cluster for Optical Absorption 6.2 Electron Spin Resonance 6.2.1 Jahn-Teller Interactions in the Spin Representations of the Group 6.2.2 The Spin Hamiltonian 6.2.3 The g Factors 6.2.4 The Spin Hamiltonian for Spin Triplet States 6.2.5 Esr on C(60): Experiment and Theory 6.3 Energy Levels in C(60)(n-) 6.3.1 C(60) Vibrational Modes and Their Coupling 6.3.2 Configuration Interaction in C(60)(n-) 6.4 Molecular Spectra 6.4.1 Symmetry-Lowering Distortions 6.4.2 Allowed Transitions 6.4.3 Experimental Evidence 6.5 C(60)(-) Spectra 6.6 C(60)(+) Spectra 6.7 Superconductivity in the Fullerides 6.7.1 C(60): Molecular Crystal 6.7.2 Superconducting Fullerides 6.7.3 p(3) XXX h Appendixes A. Adiabatic Approximation A.1 Corrections to the Adiabatic Approximation B. Quantum Tunneling Energies B.1 Introduction B.2 One-Dimensional Potentials B.3 Higher Dimensionality B.4 The WKB Approximation and Its Applications B.4.1 One-Dimensional Application B.4.2 WKB in More Dimensions C. E XXX D. The Group I E. Jahn-Teller Interaction Matrices and Their Bases E.1 Basis States E.1.1 L equal to 1 and L equal to 2 Bases E.1.2 Bases from L equal to 3 and Upwards E.1.3 Interaction Matrices F. Transformations F.1 Parametrizations of the h Modes F.2 Rotations to Diagonalize H XXX h(2) F.3 Rotations to Diagonalize T XXX h F.4 Representation of a Rotating Quadrupole G. Parameters of the Jahn-Teller Minima and Other Stationary Points H. Cited References and Bibliography H.1 Cited References H.2 Bibliography H.2.1 Molecular Quantum Mechanics H.2.2 Group Theory and Techniques H.2.3 The Icosahedral Group H.2.4 The Jahn-Teller Effect H.2.5 Icosahedral Systems H.2.6 The Berry Phase H.2.7 Spin Resonance H.2.8 Numerical Methods H.2.9 Superconductivity in the Fullerides H.2.10 Molecular Spectra INDEX