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A detailed study is made on the luminescence of Pb('2+) ions in alkali halide single crystals. The emission spectra of KX:Pb('2+) (X = Cl, Br, I) excited in the A-absortpion band at various temperatures are reported. In addition, the excitation spectra of the A-band emission measured at 4.2 and 78 K are also given. The temperature dependence and the effect of an external magnetic field on the decay time of the A-band emission from KX:Pb('2+) is also investigated. / The results are interpreted in terms of a model that includes the Jahn-Teller effect, the spin-orbit interaction and an additional perturbation caused by the charge compensating cation vacancy (CV, v(,c)('-)). In this model, the Jahn-Teller effect is much smaller than the spin-orbit interaction and the CV is smaller still. The experimental results for KX:Pb('2+) are well in accord with this model. / The angular dependence of the polarization of the A-band emission from KX:Pb('2+) confirms that the Pb('2+) - v(,c)('-) pair is located on the C(,4) crystallographic axis. The temperature dependence of the polarization is treated within the framework of the above model in terms of the nonradiative processes between the relaxed excited states.

The resurgence of interest in properties of molecules of icosahedral symmetry follows the discovery of the C₆₀ molecule. Due to the high symmetry of the icosahedron, almost all the electronic and vibrational levels are highly degenerate, so that in dealing with properties of these systems, the Jahn-Teller interaction must almost always be allowed for. This thesis primarily explores the properties of the icosahedral G ⊗ (g ⊕ h] interaction and related subsystems in the strong coupling régime. Mappings of the adiabatic potential energy surfaces facilitate an analysis of the geometrical phase or Berry phase acquired by the quantal system on transportation around adiabatic circuits in parameter space. The Berry phase information in conjunction with an analysis of tunnelling, determines the properties of the ground state. The use of Ham factors achieves a characterization of the various coupling régimes. However, characterization of G and H Jahn-Teller systems, requires an extension of the standard definition of these Ham factors. In such cases the extended matrix elements between and within vibronic tunnelling sublevels cannot be ignored. A calculation of all the standard and extended matrix elements is presented. A further introduction of a matrix of Ham factors facilitates the description of H multiplicity within an H manifold. Finally, two problems are investigated numerically; aimed at making some allusion towards possible experimental manifestations of G ⊗(g(⊕)h). The first investigation considers the variations in the eigensystem and Ham factors of G ⊗ (g ⊕ h), as a function of the coupling to the two modes. The second investigation considers the structure in the optical absorption line shapes for the transitions from orbital singlet to quartet, G, states in an icosahedral environment. The quartet states are subject to both spin-orbit and linear Jahn-Teller interactions.

Thesis (Ph. D.)--Ohio State University, 2005. / Title from first page of PDF file. Document formatted into pages; contains xv, 323 p.; also includes graphics (some col.) Includes bibliographical references. Available online via OhioLINK's ETD Center

Thesis (Ph. D.)--Ohio State University, 2007. / Title from first page of PDF file. Includes bibliographical references (p. 280-284).

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Lo Loc Ping = 多體量子系統問題 / 盧樂平. / Thesis submitted in: October 2004. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2005. / Includes bibliographical references (leaves 168-171). / Text in English; abstracts in English and Chinese. / Lo Loc Ping = Duo ti liang zi xi tong wen ti / Lu Leping. / Abstract --- p.i / 摘要 --- p.ii / Acknowledgment --- p.iii / Chapter I --- Computational Quantum Mechanics and Its Applications 電算量子力學及其應用 --- p.1 / Chapter 1 --- An Overview of Quantum Mechanics and Some Important Tools of Theory --- p.2 / Chapter 1.1 --- The Schrodinger Equation --- p.2 / Chapter 1.2 --- The Variational Method --- p.4 / Chapter 1.2.1 --- Rayleigh-Ritz Approach --- p.4 / Chapter 1.2.2 --- Linear Variation --- p.5 / Chapter 2 --- Theoretical Methodology of Electronic Structures: Ab Initio Molecular Orbital Theory --- p.7 / Chapter 2.1 --- The Molecular Hamiltonian --- p.7 / Chapter 2.2 --- Hartree Description and Linear Combination of Atomic Orbitals Expan- sion --- p.8 / Chapter 2.3 --- Slater Determinant and the Pauli Exclusion Principle --- p.9 / Chapter 2.4 --- The Expansion of E in Terms of Integrals over MOs --- p.11 / Chapter 2.5 --- Derivation of the Hartree´ؤFock Equations --- p.15 / Chapter 2.6 --- The Self-Consistent Field Calculation --- p.18 / Chapter 2.7 --- Koopmans' Theorem --- p.19 / Chapter 2.8 --- Orbital and the Total SCF Electronic Energy --- p.20 / Chapter 2.9 --- AO Basic Sets --- p.21 / Chapter 2.9.1 --- Slater-Type Orbitals --- p.21 / Chapter 2.9.2 --- Gaussian Functions --- p.22 / Chapter 2.10 --- The Hartree-Fock Limit --- p.23 / Chapter 2.11 --- Electron Correlation --- p.23 / Chapter 2.11.1 --- Weakness in the Single Determinant Model --- p.23 / Chapter 2.11.2 --- Configuration Interaction --- p.24 / Chapter 2.11.3 --- The Coupled-Cluster Method --- p.25 / Chapter 2.11.4 --- Density Functional Theory --- p.26 / Chapter 2.12 --- Frontier Orbitals --- p.31 / Chapter 3 --- Theoretical Investigation of the Interaction between Metal and Tris(8- hydroxyquinoline) aluminum in Organic Light Emitting Diodes --- p.32 / Chapter 3.1 --- Organic Light Emitting Diodes and Tris(8-hydro-xyquinoline) aluminum --- p.32 / Chapter 3.2 --- Computational Methodology --- p.33 / Chapter 3.3 --- Alq3 --- p.34 / Chapter 3.3.1 --- Molecular Structure --- p.34 / Chapter 3.3.2 --- Electronic Structure --- p.36 / Chapter 3.3.3 --- Transition and Relaxation Energies --- p.44 / Chapter 3.3.4 --- Interactions with Metals --- p.45 / Chapter 3.4 --- "Li-Alq3, Na-Alq3 and K-Alq3 Complexes" --- p.46 / Chapter 3.4.1 --- Molecular Structure --- p.46 / Chapter 3.4.2 --- Ground-State Electronic Structure --- p.55 / Chapter 3.4.3 --- Transition and Relaxation Energies --- p.67 / Chapter 3.5 --- "Be-Alq3, Mg´ؤAlq3 and Ca´ؤAlq3 Complexes" --- p.68 / Chapter 3.5.1 --- Molecular Structure --- p.68 / Chapter 3.5.2 --- Ground-State Electronic Structure --- p.76 / Chapter 3.5.3 --- Transition and Relaxation Energies --- p.87 / Chapter 3.6 --- "B-Alq3, Al-Alq3 and Ga-Alq3 Complexes" --- p.87 / Chapter 3.6.1 --- Molecular Structure --- p.87 / Chapter 3.6.2 --- Ground-State Electronic Structure --- p.95 / Chapter 3.6.3 --- Transition and Relaxation Energies --- p.106 / Chapter II --- Analytical Studies of Polarons and the Electron-Phonon Interaction 極子與電子一聲子相互作用的 解析研究 --- p.107 / Chapter 4 --- Optimal Coupled-Cluster Approximation of the Ground-State Energy of the E× (α1 + α1) Jahn-Teller System --- p.108 / Chapter 4.1 --- The Jahn-Teller Effect --- p.108 / Chapter 4.2 --- Approximation in the Coupled-Cluster Method and the Jahn-Teller Hamiltonian --- p.110 / Chapter 4.3 --- Variational Coupled-Cluster Approximation --- p.112 / Chapter 4.3.1 --- The Zeroth Level --- p.113 / Chapter 4.3.2 --- The First Level --- p.113 / Chapter 4.3.3 --- The Second and the Third Levels --- p.114 / Chapter 4.4 --- An 'Optimal' Hamiltonian --- p.115 / Chapter 4.5 --- Treatment for the k> 1 Case --- p.117 / Chapter 4.6 --- Energies and Other Physical Phenomena --- p.118 / Chapter 5 --- Small-to-Large Ground-State Polaron Crossover in One-Dimension Extended E×e Jahn-Teller System Using Variational Coupled-Cluster Approximation --- p.134 / Chapter 5.1 --- Polaron Formation --- p.134 / Chapter 5.2 --- Model Hamiltonian and the MLF Transformation --- p.135 / Chapter 5.3 --- Variatonal Coupled-Cluster Approximation --- p.137 / Chapter 5.3.1 --- Zeorth Level --- p.139 / Chapter 5.3.2 --- First Level --- p.139 / Chapter 5.3.3 --- Second Level --- p.142 / Chapter 5.4 --- Energies and Static Correlation Functions --- p.142 / Chapter 5.5 --- Approximate Form of the MLF Transformation for K = 0 --- p.153 / Chapter 5.5.1 --- Zeroth Level --- p.154 / Chapter 5.5.2 --- First Level --- p.155 / Chapter 5.5.3 --- Second Level --- p.156 / Chapter 5.5.4 --- Energies and Static Correlation Functions --- p.157 / Chapter 5.6 --- Synopsis --- p.167 / Bibliography --- p.171

京都大学 / 新制・課程博士 / 博士(工学) / 甲第25014号 / 工博第5191号 / 新制||工||1991(附属図書館) / 京都大学大学院工学研究科分子工学専攻 / (主査)教授 佐藤 徹, 教授 田中 庸裕, 教授 佐藤 啓文 / 学位規則第4条第1項該当 / Doctor of Philosophy (Engineering) / Kyoto University / DGAM

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