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Computational Chemistry Workbook


Computational Chemistry Workbook

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Contents:

  1. Molecular Coordinates and Symmetry
  2. Vibrations of Diatomic Molecules: The Harmonic Approximation
  3. Vibrations of Diatomic Molecules: The Schrödinger Equation
  4. Atomic Orbitals
  5. Ionisation Potentials and Electron Affinities of Atoms
  6. Hückel Molecular Orbital Theory: Stability of Conjugated Carbon Pi Systems
  7. Hückel Molecular Orbital Theory: Bond Order, Charge Order, and Molecular Orbitals
  8. Geometry Optimization of a Diatomic Molecule
  9. The Electron Spin
  10. Vibrational Spectroscopy
  11. Vibrational Spectroscopy and Character Tables – Advanced Topics
  12. Ionisation Potential and Electron Affinities of Molecules
  13. Thermochemistry
  14. Molecular Dynamics – Basic Concepts
  15. Molecular Dynamics and Basic Thermodynamics
  16. Molecular Dynamics – Simulated Annealing