| Introduction and Background to Quantum Mechanics / 1： |
| Aim of Theoretical Chemistry |
| Key Concepts from Classical Physics |
| Classical Mechanics |
| Classical Wave Theory |
| Early History of Quantum Mechanics |
| Particle Nature of Light |
| Wave Nature of Particles |
| Uncertainty Principle |
| Discovery of Quantum Mechanics |
| Concepts in Quantum Mechanics |
| Quantum Theory / 2： |
| Postulates of Quantum Mechanics |
| Definitions of ...Y and ...Y2 |
| Operators |
| Time-Dependent and Time-Independent Schrödinger Equations |
| Eigenvalues |
| Expectation Values |
| Properties of the Time-Independent Schrödinger Eigenfunctions |
| Particle-in-Box Models / 3： |
| Particle in a One-Dimensional Box |
| Particle in a Two-Dimensional Box |
| Particle in a Three-Dimensional Box |
| Free-Electron Molecular Orbital Model |
| Rigid-Rotor Models and Angular Momentum Eigenstates / 4： |
| Motions of a Diatomic Molecule: Separation of the Center of Mass |
| Rigid-Rotor Model in Two Dimensions |
| Three-Dimensional Rigid Rotor |
| Spherical Harmonics |
| Rotational Spectra |
| Angular Momentum |
| Dirac Notation |
| Raising and Lowering Angular-Momentum Operators |
| Molecular Vibrations and Time-Independent Perturbation Theory / 5： |
| Diatomic Molecule Vibrations |
| Raising and Lowering Operators for the Harmonic Oscillator |
| Polyatomic Molecule Vibrations |
| Time-Independent Perturbation Theory |
| Examples |
| The Hydrogen Atom / 6： |
| The Schrödinger Equation |
| Radial Solutions and Eigenvalues |
| Energy Eigenvalues; Spectroscopy of the H Atom |
| Properties of Hydrogen and Hydrogenlike Wavefunctions |
| Atomic Units |
| The Helium Atom / 7： |
| Schrödinger Equation |
| Independent-Particle Model |
| The Variational Method |
| Better Wavefunctions |
| Electron Spin and the Pauli Principle / 8： |
| Electron Spin |
| The Pauli Principle |
| He-Atom Wavefunctions, Including Spin |
| Excited State of He |
| Energies of He(1s2s) States |
| Interaction of Electron Spin with Magnetic Fields |
| EPR and NMR |
| Many-Electron Atoms / 9： |
| Many-Electron Hamiltonian and Schrödinger Equation |
| Slater Determinants |
| Hartree Method |
| Hartree-Fock Method |
| Koopmans' Theorem |
| Electron Correlation |
| Constants of the Motion |
| Angular-Momentum Operators for Many-Electron Atoms |
| Relativistic Effects |
| Homonuclear Diatomic Molecules / 10： |
| Hydrogen Molecular Ion: Born-Oppenheimer Approximation |
| LCAO-MO Treatment of H 2^+ |
| Other H 2^+ States |
| Electronic Structure of Homonuclear Diatomics |
| Electronic Structure of H 2: Molecular Orbital and Valence Bond Wavefunctions |
| Improvements to MO and VB Results for H 2 |
| Ab Initioand Density Functional Methods / 11： |
| LCAO-MO-SCF Theory for Molecules |
| Atomic Orbitals |
| Hartree-Fock Calculations |
| Beyond Hartree-Fock |
| Density Functional Theory Methods |
| Semiempirical Methods / 12： |
| Hückel Model |
| Extended Hückel Method |
| PPP Method |
| NDO Methods |
| Applications of Group Theory / 13： |
| Group Theory for Point Groups |
| Applications of Group Theory to Molecular Quantum Mechanics |
| Symmetry Properties of Many-Electron Wavefunctions |
| Symmetry Properties of Molecular Vibrations |
| Applications of Electronic Structure Theory / 14： |
| Potential-Energy Functions |
| Optimized Geometries and Frequencies |
| IR Spectra |
| Ba |
| Introduction and Background to Quantum Mechanics / 1： |
| Aim of Theoretical Chemistry |
| Key Concepts from Classical Physics |
図書