Introduction to the Quantum World of Atoms and Molecules

Jens P Dahl

• Éditeur: WSPC
• Année: 2001
• ISBN:
  9789813102576
• Sujet: Ciencias físicas
• Sous-sujet: Química

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.

Table des matières

• Contents
• Preface
• 1 The Rise of Atomic Theory
• 2 The Birth of Quantum Mechanics
• 3 Wave Mechanics
• 4 Particle in a Box
• 5 Quantum-Mechanical Operators
• 6 The Free Particle
• 7 The Harmonic Oscillator
• 8 The Central Field Problem
• 9 The Hydrogen Atom
• 10 The Spinning Electron
• 11 The Periodic Table by Electron Counting
• 12 The Variational Method
• 13 Diatomic Molecules
• 14 Vibration and Rotation of Diatomic Molecules
• 15 Atomic Term Symbols
• 16 Atomic Terms. Wavefunctions and Energies
• 17 Electronic Terms of Diatomic Molecules
• 18 The Hartree-Fock Method
• 19 Density-Functional Theory
• A Complex Numbers and Quantum Mechanics
• B Atomic Units
• C Curvilinear Coordinate Systems
• D Surface Spherical Harmonics and Special Functions
• E The 5-Function
• Index