Nature of the Chemical Bond

Written by: William A. Goddard III (California Institute of Technology)

This free online Quantum Chemistry textbook assumes students will have taken a “junior-level physical chemistry course” that covers the basics of quantum mechanics, hydrogen atoms, the harmonic oscillator and angular momentum. Students will learn about the structure and reactivity of molecules using quantum mechanical ideas.

This is another of the fine textbooks digitized by the California Institute of Technology. Nature of the Chemical Bond was written by William A. Goddard III in 1986.

Table of Contents for a Quantum Chemistry Textbook

  1. The Concepts of Quantum Mechanics
    1. Basic Principles of Quantum Mechanics
      1. The Need for Quantum Mechanics
      2. Diffraction of Light
      3. Electrons
      4. The Schrodinger Equation
      5. The Form of Hamiltonian
      6. More on the Schrodinger Equation
      7. Analysis of Kinetic Energy and Potential Energy
    2. The Ground State of Hydrogen Atom
      1. Atoms Exist!
      2. The Ground State Wavefunction
      3. Atomic Units
    3. The Nodal Theorem
    4. Vibration and Rotation
  2. The Chemical Bond: H2+ and H2
    1. The Chemical Bond in H2+ and H2
    2. Origin of the Bond in H2+
      1. LCAO Description
      2. Bonding to p Orbitals
      3. The Optimum Distance for Bonds
      4. Symmetry Considerations
      5. The Exchange Energy
    3. The Molecular Orbital Description of H2
      1. Energies
      2. Symmetries
      3. Potential Curves
    4. The Valence Bond Description of H2
      1. The Covalent States
      2. Symmetry
      3. Comparison of VB and MO Wavefunctions
      4. Quantitative Analysis of Bonding in H2
  3. More Exact Wavefunctions for One- and Two-Electron Systems
    1. The Cariational Principle
      1. Discussion of Upper Bound Theorem
      2. Discussion of the Variational Principle
      3. Basis Set Expansions
    2. Accurate Wavefunctions for H2+
      1. Scaled LCAO Wavefunctions
      2. The Exact Wavefuntion for H2+
      3. Comparison of Wavefunctions and Energies
    3. More on the Chemical Bond
      1. The Classical and Exchange Energies
    4. (does not exist)
    5. Overview of Theoretical Methods
      1. Basis Sets
      2. The Hartree-Fock Method
      3. The Generalized Valence Bond Method
      4. Electron Correlation
      5. Configuration Interaction Wavefunctions
    6. Wavefunctions for He
      1. HF Wavefunctions for He Atom
      2. The GVB Wavefunctions for He
      3. CI Wavefunctions for He
    7. Wavefunctions for H2
      1. HF Wavefunctions for H2
      2. The GVB Wavefunction for H2
      3. CI Wavefunctions for H2
    8. Open Shell Wavefunction
Chapter 1 Appendices
1.A Harmitian Operators
1.B The Kinetic Energy
1.C The Nodal Theorem
1.D The Ground State of Hydrogen Atom
1.E Rydberg Atomic Units
1.F Units and Conversion Factors
Chapter 2 Appendices
2.A Energy Quantities for H2+
2.B The Legendre Expansion
2.C Coulomb and Exchange Integrals
2.D Two-Electron Integrals for H2
2.E Detailed Analysis of the Exchange Terms
Chapter 3 Appendices
3.A Permutational Symmetry, Two Electrons
3.B Natural Orbitals
3.C Evaluation of Energy Quantities for Atoms
3.D The Exact Wavefunction of H2+

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Nature of the Chemical Bond

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