Rate coefficients for the O + H2 and O + D2 reactions: how well ring polymer molecular dynamics accounts for tunelling
Authors: Menendez, Marta; Veselinova, Anzhela; Zanchet, Alexandre; Jambrina, Pablo G.; Aoiz, F. Javier Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2024/07/05 DOI: 10.1039/d4cp01711k Abstract: We present here extensive calculations of the O(P-3) + H-2 and O(P-3) + D-2 reaction dynamics spanning the temperature range from 200 K to 2500 K. The calculations have been carried [...]