The low temperature D + + H 2 → HD + H + reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study

2018/01/01 by Somnath Bhowmick, Duncan Bossion, Yohann Scribano +1
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Analytical Chemistry (journal) #Astrophysics and Star Formation Studies #Atomic physics #Chemistry #Chromatography #Computational chemistry #Molecular dynamics #Nuclear magnetic resonance #Physical chemistry #Physics #Polymer #Quantum, superfluid, helium dynamics #Reaction rate #Ring (chemistry) #physics.chem-ph

paper · pdf · doi:10.1039/c8cp05398g

openalex publication_date 2018/01/01 · arxiv created 2018/09/11 · arxiv updated 2018/11/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

. They are also in very good agreement with previous time-independent quantum mechanical and statistical quantum method calculations. Furthermore, we observe that the choice of asymptotic separation distance between the reactants can markedly alter the rate coefficient in the low temperature regime (20-50 K). Therefore it is of utmost importance to correctly assign the value of this parameter for dynamical studies, particularly at very low temperatures of astrochemical importance. We finally conclude that the experimental rate measurements for the title reaction are highly desirable in future.

Citations

• Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems
• The Impact of HD Cooling on the Formation of the First Stars
• Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
• Molecular dynamics simulations at constant pressure and/or temperature