Comparison of quasiclassical trajectory calculations to accurate quantum mechanics for state-to-state partial cross sections at low total angular momentum for the reaction D+H₂ → HD+H

We compare the results of classical simulations to accurate quantum studies for the reaction D + H₂ (v = 0, j = 1) → HD (v′, j′) + H (where v and v′ are vibrational quantum numbers and j and j′ are rotational quantum numbers) on a double many-body expansion (DMBE) potential energy surface. The quantal results presented here are converged to three significant figures. We consider orbital angular momenta 0 and 1 and total angular momenta 0-2. The total energies considered, E_tot = 0.983-1.333 eV, correspond to relative translational energy E_rel = 0.70-1.05 eV for the v = 0, j = 1 vibrational-rotational state. For J = 1 and odd parity, the number of channels included is up to 453 and the number of open channels is up to 177. For J = 2 and even parity, the number of channels is 630 and of open channels is 147.