TRANSPORT AND RELAXATION CROSS-SECTIONS FOR PURE GASES OF LINEAR-MOLECULES

The program calculates thermally averaged generalized cross-sections o f a pure gas of molecules which can be treated as rigid rotors, The 10 -dimensional integration required is performed in two stages: (i) the total energy integration using a Chebyshev interpolation scheme and an automatic integrator based on the Clenshaw-Curtis formula; (ii) the r emaining 9-dimensional integration is approximated by a Monte Carlo su m over N classical trajectories, Each trajectory is calculated by nume rical integration of Hamilton's equations in the radial momentum and d istance and the action-angle variables of a two rigid rotor system, ex ploiting conservation of total angular momentum.