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, Etot=0.983–1.333 eV, correspond to relative translational energy Erel=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.