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BL
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| Record Number
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859256
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| Main Entry
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Lewis, Alan
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| Title & Author
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Spin dynamics in radical pairs /\ Alan Lewis.
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| Publication Statement
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Cham :: Springer,, [2018]
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, ©2018
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| Series Statement
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Springer theses
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| Page. NO
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1 online resource :: illustrations
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| ISBN
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3030006867
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: 3030006875
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: 9783030006860
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: 9783030006877
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3030006859
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9783030006853
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| Notes
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"Doctorial thesis accepted by the University of Oxford, UK."
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| Bibliographies/Indexes
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Includes bibliographical references.
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| Contents
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Intro; Supervisor's Foreword; Abstract; Parts of this thesis have been published in the following journal articles:; Acknowledgements; Contents; List of Figures; List of Tables; 1 Introduction; 1.1 Spin; 1.2 Radical Pair Reactions; 1.3 Magnetic Field Effects; 1.3.1 The High Field Effect; 1.3.2 The Low Field Effect; 1.3.3 Resonance Effect; 1.4 Applications; 1.4.1 Molecular Wires; 1.4.2 Avian Magnetoreception; 1.4.3 Magnetoelectroluminescence; 1.5 Outline of Thesis; References; 2 Quantum Mechanics; 2.1 The Hamiltonian; 2.1.1 Exchange Coupling; 2.1.2 Dipolar Coupling.
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2.1.3 The Zeeman Interaction2.1.4 Hyperfine Interactions; 2.2 The Recombination Operator; 2.2.1 The Haberkorn Recombination Operator; 2.2.2 An Alternative Recombination Operator; 2.3 Observables; 2.4 Coherent Spin States; 2.5 An Efficient Quantum Mechanical Method; 2.6 Spin Correlation Tensors; 2.7 Relaxation; 2.7.1 Modulation of Hyperfine Tensors; 2.7.2 Singlet-Triplet Dephasing; 2.8 Conclusion; References; 3 Semiclassical Approximations; 3.1 The Semiclassical Theory; 3.2 Schulten-Wolynes Theory; 3.3 Comparison of Methods; 3.3.1 A Simple Radical Pair; 3.3.2 Asymmetric Recombination Rates.
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3.3.3 Exchange Coupling3.4 Relaxation; 3.5 Conclusion; References; 4 Molecular Wires; 4.1 Mechanisms of Charge Recombination; 4.2 Simulation Details; 4.3 Results; 4.3.1 Shorter Wires; 4.3.2 Longer Wires; 4.4 Discussion; 4.4.1 Resonance Peak Widths; 4.4.2 Recombination Mechanisms; 4.4.3 The Origin of the Background; 4.5 Conclusions; References; 5 Avian Magnetoreception; 5.1 Background; 5.1.1 The Radical Pair Mechanism; 5.1.2 Cryptochrome; 5.1.3 The Magnetite Hypothesis; 5.2 A Prototypical Magnetoreceptor; 5.2.1 Simulation Details; 5.2.2 Results and Discussion; 5.3 Anisotropy.
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5.3.1 Simplified Cryptochrome Models5.3.2 The Full Cryptochrome Radical Pair; 5.3.3 A Compass Needle?; 5.4 Conclusion; References; 6 Magnetoelectroluminescence; 6.1 The Polaron Pair Mechanism; 6.2 The Relationship Between MEL and MC; 6.3 Simulating the Singlet Yield; 6.3.1 Hyperfine Fields in DOO-PPV; 6.3.2 Singlet-Triplet Dephasing; 6.4 Results and Discussion; 6.5 Conclusion; References; 7 Conclusions and Further Work; 7.1 Conclusions; 7.1.1 Theory; 7.1.2 Applications; 7.2 Further Work; 7.2.1 Triphasic Magnetic Field Effects; 7.2.2 Relaxation; References; A Wavepacket Propagation Techniques.
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A.1 The Short Iterative Arnoldi MethodA. 2 The Split Operator/Symplectic Integrator Method; Appendix B Rotationally Averaged Dipolar Coupling; Appendix C Generalising the Semiclassical Equations of Motion; Appendix D Schulten-Wolynes Expressions; Appendix E The Hyperfine Interactions of the Cryptochrome Radical Pair.
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| Abstract
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This book sheds new light on the dynamical behaviour of electron spins in molecules containing two unpaired electrons (i.e. a radical pair). The quantum dynamics of these spins are made complicated by the interaction between the electrons and the many nuclear spins of the molecule; they are intractable using analytical techniques, and a naïve numerical diagonalization is not remotely possible using current computational resources. Hence, this book presents a new method for obtaining the exact quantum-mechanical dynamics of radical pairs with a modest number of nuclear spins. Readers will learn how a calculation that would take 13 years using conventional wavepacket propagation can now be done in 1 day, and will also discover a new semiclassical method for approximating the dynamics in the presence of many nuclear spins. The new methods covered in this book are shown to provide significant insights into three topical and diverse areas: charge recombination in molecular wires (which can be used in artificially mimicking photosynthesis), magnetoelectroluminescence in organic light-emitting diodes, and avian magnetoreception (how birds sense the Earth's magnetic field in order to navigate).
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| Subject
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Electrons.
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Nuclear spin.
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Electricity, electromagnetism magnetism.
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Electrons.
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Nuclear spin.
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Physical chemistry.
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Quantum theoretical chemistry.
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| Subject
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SCIENCE-- Physics-- Quantum Theory.
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| Dewey Classification
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539.7/25
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| LC Classification
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QC793.3.S6
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