Master equation modeling of wide range temperature and pressure dependence of CO + OH → products

The rate coefficient of CO + OH → products is analyzed with RRKM/master equation analyses and Monte Carlo simulations. The analyses are based on the recent CCSD(T)/cc‐pvTZ potential energy surface of Yu et al. Chem Phys Lett 2001, 349, 547–554). It is shown that the experimental data over the temperature range of 80–2500 K and pressure from 1 Torr to 800 bar can be satisfactorily reproduced by lowering the CCSD(T)/cc‐pvTZ energy barrier for the...