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Preface to the Second Edition | |

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The Dawn of the Quantum Theory | |

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Blackbody Radiation | |

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Planck's Quantum Hypothesis | |

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The Photoelectric Effect | |

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Vibrations of Atoms in Crystals | |

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The Hydrogen Atomic Spectrum | |

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The Rydberg Formula | |

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Angular Momentum | |

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Quantized Angular Momentum | |

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Reduced Mass | |

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De Broglie Waves | |

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The Relation between de Broglie Waves and Quantized Angular Momentum | |

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De Broglie Waves Observed | |

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Two-Slit Experiments | |

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The Heisenberg Uncertainty Principle | |

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Problems | |

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References | |

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Complex Numbers | |

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Problems | |

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The Classical Wave Equation | |

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The One-Dimensional Classical Wave Equation | |

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Separation of Variables | |

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Oscillatory Solutions to Differential Equations | |

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Superposition of Normal Modes | |

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A Vibrating Membrane | |

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Interference of Waves | |

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Problems | |

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References | |

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Probability and Statistics | |

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Problems | |

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The Schrodinger Equation and a Particle in a Box | |

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The Schrodinger Equation | |

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Linear Operators in Quantum Mechanics | |

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Eigenvalue Problems In Quantum Mechanics | |

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Wave Functions and Their Probabilistic Interpretation | |

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Quantized Energies | |

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Normalized Wave Functions | |

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Average Quantities in Quantum Mechanics | |

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The Uncertainty Principle and Operators | |

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Particle in a Three-Dimensional Box | |

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Problems | |

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References | |

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Vectors | |

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Problems | |

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The Postulates and General Principles of Quantum Mechanics | |

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State Functions | |

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Quantum-Mechanical Operators and Classical Variables | |

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Observable Quantities and Eigenvalues | |

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Commutators and the Uncertainty Principle | |

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Hermitian Operators | |

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Hermitian Operators and Orthogonality | |

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Commuting Operators and Mutual Eigenfunctions | |

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Probabilty of a Measurement and Fourier Coefficients | |

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The Time-Dependent Schrodinger Equation | |

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Quantum Mechanics and the Two-Slit Experiment | |

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Problems | |

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References | |

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Series and Limits | |

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Problems | |

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The Harmonic Oscillator and Vibrational Spectroscopy | |

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Classical Harmonic Oscillator | |

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Conservation of Energy of a Classical Harmonic Oscillator | |

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Harmonic-Oscillator Model of a Diatomic Molecule | |

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The Harmonic-Oscillator Approximation | |

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The Energy Levels of a Quantum-Mechanical Harmonic Oscillator | |

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Infrared Spectra of Diatomic Molecules | |

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Overtones in Vibrational Spectra | |

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Harmonic-Oscillator Wave Functions | |

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Parity of Hermite Polynomials | |

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Relations Among Hermite Polynomials | |

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Normal Coordinates | |

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Harmonic-Oscillator Selection Rule | |

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Operator Method Solution to the Schrodinger Equation for a Harmonic Oscillator | |

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Problems | |

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References | |

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Spherical Coordinates | |

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Problems | |

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The Rigid Rotator and Rotational Spectroscopy | |

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The Energy Levels of a Rigid Rotator | |

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The Rigid Rotator Model of a Diatomic Molecule | |

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Rotation-Vibrational Spectra | |

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Rotation-Vibration Interaction | |

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A Nonrigid Rotator | |

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Spherical Harmonics | |

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Rigid-Rotator Selection Rule | |

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Angular Momentum and Measurements | |

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Determination of the Eigenvalues of L[superscript 2] and L[subscript z] by Operator Methods | |

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Problems | |

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References | |

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Determinants | |

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Problems | |

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The Hydrogen Atom | |

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The Schrodinger Equation for a Hydrogen Atom | |

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s Orbitals | |

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p Orbitals | |

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The Zeeman Effect | |

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Electron Spin | |

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Spin-Orbit Interaction | |

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Hydrogen Atomic Term Symbols | |

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The Zeeman Effect Revisited | |

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The Schrodinger Equation for a Helium Atom | |

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Problems | |

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References | |

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Matrices | |

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Problems | |

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Approximation Methods | |

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The Variational Method | |

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Trial Functions That Depend Linearly on Variational Parameters | |

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Trial Functions That Depend Nonlinearly on Variational Parameters | |

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Introduction to Perturbation Theory | |

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First-Order Pertubation Theory | |

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Selection Rules and Time-Dependent Perturbation Theory | |

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Problems | |

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References | |

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Matrix Eigenvalue Problems | |

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Problems | |

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Many-Electron Atoms | |

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Atomic Units | |

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Classic Calculations on a Helium Atom | |

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Hartree-Fock Equations for a Helium Atom | |

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Antisymmetry of Electronic Wave Functions | |

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Slater Determinants | |

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The Hartree-Fock-Roothaan Method | |

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Hartree-Fock-Roothaan Results for Atoms | |

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Correlation Energy | |

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Atomic Term Symbols | |

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Addition of Angular Momenta | |

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Hund's Rules | |

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Atomic Term Symbols and Atomic Spectra | |

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Russell-Saunders Coupling | |

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An SCF Calculation of a Helium Atom | |

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Problems | |

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References | |

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The Chemical Bond: One- and Two-Electron Molecules | |

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The Born-Oppenheimer Approximation | |

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The Hydrogen Molecular Ion, [Characters not reproducible] | |

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Molecular Orbitals Constructed from a Linear Combination of Atomic Orbitals | |

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Bonding and Antibonding Orbitals | |

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Molecular Orbital Theory and the Virial Theorem | |

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Polarization Terms in Basis Sets | |

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The Schrodinger Equation for H[subscript 2] | |

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Molecular Orbital Theory Results for H[subscript 2] | |

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Configuration Interaction | |

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An SCF Calculation on H[subscript 2] | |

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Molecular Orbital Theory of H[subscript 2] | |

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Problems | |

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References | |

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Qualitative Theory of Chemical Bonding | |

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Molecular Orbitals | |

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Molecular Electron Configurations | |

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Molecular Orbital Theory and Heteronuclear Diatomic Molcules | |

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Molecular Term Symbols | |

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Molecular Term Symbols and Symmetry Properties | |

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The [pi]-Electron Approximation | |

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Huckel Molecular Orbital Theory and Bond Orders | |

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Huckel Molecular Orbital Theory in Matrix Notation | |

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Problems | |

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References | |

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The Hartree-Fock-Roothaan Method | |

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The Hartree-Fock-Roothaan Equations | |

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Minimal Gaussian Basis Sets | |

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Extended Gaussian Basis Sets | |

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Basis Sets with Orbital Polarization Terms | |

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Using Gaussian 03 and WebMO | |

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Hartree-Fock-Roothaan Results | |

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Post-Hartree-Fock Methods | |

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Problems | |

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References | |

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References for Post-Hartree-Fock Methods | |

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Answers to the Numerical Problems | |

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Index | |

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Illustration Credits | |