State-to-state quasi-classical trajectory study of the D + H$_2$ collision for high temperature astrophysical applications

Duncan Bossion (1) , Yohann Scribano (1) , Gerard Parlant (2)

1 LUPM - Laboratoire Univers et Particules de Montpellier
2 ICGM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier

We report state-to-state quasi-classical trajectory (QCT) 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

Domaines: Physique Quantique [quant-ph]; Agrégats Moléculaires et Atomiques [physics.atm-clus]; Physique Numérique [physics.comp-ph]; Chimie-Physique [physics.chem-ph]

Duncan Bossion, Yohann Scribano, Gerard Parlant. State-to-state quasi-classical trajectory study of the D + H$_2$ collision for high temperature astrophysical applications. Journal of Chemical Physics, 2019, 150, pp.084301. ⟨10.1063/1.5082158⟩. ⟨hal-01928082⟩