Theoretical chemistry II: Reaction dynamics

Contents

• Classical dynamics
• Quantum treatment of molecular vibrations
  • Time independent methods, stationary states
  • Temporal development of wavepackets
• Applications: quantum dynamical calculation of molecular
  • Eigenfunctions
  • Spectra
  • Scattering matrices
  • Rate constants k(T)

Aims

• Basic understanding of the central pieces of theoretical reaction dynamics
• Familiarity with vibrational eigenfunctions and moving wavepackets
• Get a feeling for what and how things can be calculated, with how much effort, and how accurate

Course material
TC-II script, derivations