The Calculation of Diffusion Properties for Open Shell Molecules

- Navier-Stokes requires as input various collision integrals for
gases
- Diffusion,
- Viscosity
- Thermal conductivity
- Thermal diffusion ...
- Levin, Stallcop and Partridge state-of-the-art
- Non-Relativistic Born-Oppenheimer Approximation (freeze nuclei first, let them move second)
- Solve electron problem: Compute realistic Potential Curves (PC) from first principles,
- Solve nuclei problem: Compute scattering properties for each PC using sophisticated semi-classical method
- Compute cross sections
- Compute appropriate thermal collision integrals