TY  - JOUR
AU  - Menéndez Carbajosa, Alicia Marta
AU  - Veselinova, Anzhela
AU  - Zanchet, Alexandre
AU  - García Jambrina, Pablo
AU  - Aoiz Moleres, Francisco Javier
PY  - 2024
DO  - 10.1039/d4cp01711k
UR  - https://hdl.handle.net/20.500.14352/109220
T2  - Physical Chemistry Chemical Physics
AB  - We present here extensive calculations of the O(3P) + H2 and O(3P) + D2 reaction dynamics spanning the temperature range from 200 K to 2500 K. The calculations have been carried out using fully converged time-independent quantum mechanics (TI QM),...
LA  - eng
M2  - 20947
PB  - Royal Society of Chemistry
TI  - Rate coefficients for the O + H2 and O + D2 reactions: how well ring polymer molecular dynamics accounts for tunelling
TY  - journal article
VL  - 26
ER  -