原子及分子的量子世界導(dǎo)論

內(nèi)容概要

This invaluable book provides a balanced and integrated introduction to the quantum world of atoms and molecules. The underlying basis of quantum mechanics is carefully developed, with respect for the historical tradition and from a molecular angle. The fundamental concepts in the theory of atomic and molecular structure are thoroughly discussed, as are the central techniques needed in quantum-chemical applications. Special attention is paid to exposing and clarifying the common ground of Hartree–Fock theory and density-functional theory. Throughout the text, the discussion is pedagogically obliging and aims at simplicity and mathematical clarity, while avoiding the use of advanced mathematics. End-of-chapter problems supplement the main text.

書籍目錄

Preface1 The Rise of Atomic Theory　1.1  Early Atomic Theories　1.2  The Chemical Atom　1.3  The Kinetic Molecule　1.4  The Spectroscopic Atom　1.5  Antiatomism　1.6  The Discovery of the Electron. The Planetary Atom　1.7  The Constituents of Atoms and Molecules. The Modern View　1.8  External Interactions. Photons2 The Birth of Quantum Mechanics  2.1  Black-Body Radiation and Planck's Discovery  2.2  Photons and the Photoelectric Effect  2.3  The Photon is a Relativistic Particle  2.4  The Heat-Capacity Problem  2.5  Bohr's Theory of the Hydrogen Atom  2.6  De Broglie Waves3 Wave Mechanics  3.1  The Time-Dependent Schrodinger Equation  3.2  The Time-Independent Schrodinger Equation  3.3  Schrodinger Operators  3.4  The Statistical Interpretation4 Particle in a Box  4.1  Introduction　4.2  The One-Dimensional Box　4.3  Orthogonality of Wavefunctions　4.4  Number of Nodes Versus Energy  　4.5  Inversion Symmetry　4.6  The Three-Dimensional Box　4.7  The Concept of Degeneracy　4.8  The Free-Electron Model　4.9  Non-Stationary States5  Quantum-Mechanical Operators　5.1  The Bra-Ket Notation  5.2  Linear Operators. The Commutator  5.3  Hermitian Operators. Hermitian Conjugation  5.4  Some Properties of Hermitian Operators  5.5  Expectation Values and Uncertainties  5.6  The Particle in a Box Revisited  5.7  Commuting Hermitian Operators  5.8  The General Uncertainty Principle  5.9  Quantum Theory and Measurements  5.10 Matrix Algebra6 The Free Particle  6.1  The Stationary States of the Free Particle  6.2  Non-Stationary States of the Free Particle  6.3  The Gaussian Wave Packet  6.4  From One to Three Dimensions7 The Harmonic Oscillator  7.1  Definitions  7.2  The SchrSdinger Equation for the Harmonic Oscillator . .  7.3  Solving the SchrSdinger Equation　7.4  The Wavefunctions　7.5  The Algebraic Method8 The Central Field Problem  8.1  The Reduced Mass of a Two-Body System　8.2  Spherical Polar Coordinates　8.3  Spherical Harmonics　  8.3.1  The Dimensionless Angular-Momentum Operators　  8.3.2  Looking for Common Eigenfunctions of 2and z　……9  The Hydrogen Atom10 The Spinning Electron11 The Periodic Table by Electron Counting12 The Variational Method13 Diatomic Molecules14 Vibration and Rotation of Diatomic Molecules15 Atomic Term Symbols16 Atomic Terms. Wavefunctions and Energies17 Electronic Terms of Diatomic Molecules18 The Hartree-Fock Method19 Density-Functional TheoryA Complex Numbers and Quantum MechanicsB Atomic UnitsC Curvilinear Coordinate SystemsD Surface Spherical Harmonics and Special FunctionsE The FunctionIndex

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