State-to-state quasi-classical trajectory study of the D + H2 collision for high temperature astrophysical applications.

Abstract

Listen

Translate article

We report state-to-state quasi-classical trajectory rate constants for the D + H2 reactive collision, using the accurate H3 global potential energy surface of Mielke et al. [J. Chem. Phys. 116, 4142 (2002)]. High relative collision energies (up to ≈56 000 K) and high rovibrational levels of H2 (up to ≈50 000 K), relevant to various astrophysical media, are considered. The HD product molecule is formed in highly excited rovibrational states, over a wide collision energy range. The collision-induced dissociation channel (often overlooked in fully quantum reaction dynamics calculations) is found to be significantly populated, even at collision energies as low as 1500 K.