Quantum Dynamics and Kinetics of the F + H₂ and F + D₂ Reactions at Low and Ultra-Low Temperatures.

ABSTRACT: Integral cross sections and rate constants for the prototypical chemical reactions of the fluorine atom with molecular hydrogen and deuterium have been calculated over a wide interval of collision energy and temperature ranging from the sub-thermal (50 K) down to the ultra-cold regimes (0.5 mK). Rigorous close coupling time-independent quantum reactive scattering calculations have been carried out on two potential energy surfaces, differing only at long-range in the reactants' channel. The results show that tunnel, resonance and virtual state effects enhance under-barrier reactivity giving rise to pronounced deviations from the Arrhenius law as temperature is lowered. Within the ultra-cold domain (below 1 mK), the reactivity is governed by virtual state effects and by tunneling through the

SUBMITTER: De Fazio D 

PROVIDER: S-EPMC6527900 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature