Gabriel G. Balint-Kurti
School of Chemistry, University of Bristol
Bristol BS8 1TS, UK
1. Wavepacket propagation - Solving the time-dependent Schrödinger equation.
2. Energy resolution and energy range of a wavepacket calculation.
3. Preparation of the initial wavepacket.
4. Analysis of product states - Calculation of S matrix.
5. Reactant and Product coordinate systems.
6. Calculations for J>0, centrifugal coupling and helicity
decoupling.
7. Cross sections and reaction probabilities.
8. Scaling the hamiltonian - Representation of the propagator.
9. Fourier transforms, absorbing the wavepacket at grid edge.
10. Angular basis functions and angular grids.
11. J-shifting and capture models for estimating cross sections.
12. Examples: D+H2, Li+HF and O+H2.