Chemical kinetics of H-abstractions from dimethyl amine by H, CH₃, OH, and HO₂ radicals with multi-structural torsional anharmonicity

Abstract

for RC3 and RC4, respectively), due to the strong hydrogen bonding between the reactants. Hence, the variational transition state theory (VTST) combined with cTST is used to calculate the rate constants. The Rice-Ramsperger-Kassel-Marcus/master equation method is employed to determine the pressure-dependent rate constants in the pressure range of 0.001-100 atm. Our calculations are in agreement with previous experimental measurements and show well the trend in a broad temperature range. In addition, a pronounced pressure-dependence is observed under 400 K, indicating that pressure impacts the reaction mechanisms especially at atmospheric or interstellar temperatures.