Dynamics of the CH3 + OH reaction

摘要: We study dynamics of the CH3 + OH reaction over temperature range 300–2500 K using a quasiclassical method for potential energy composed explicit forms short-range and long-range interactions. The used in gives minimum paths on surfaces showing barrier heights, channel energies, van der Waals well, which are consistent with ab initio calculations. Approximately, 20% collisions undergo dissociation direct-mode mechanism subpicosecond scale (<50 fs) rate coefficient as high ∼10−10 cm3 molecule−1 s−1. Less than 10% leads to formation excited intermediates CH3OH† excess vibrational energies CO bonds. stabilizes CH3OH, redissociates back reactants, or one various products after intramolecular redistribution via bond time 50–200 fs. principal product is 1CH2 (k being ∼10−11), whereas ks CH2OH, CH2O, CH3O ∼10−12. minor HCOH CH4 (k∼10−13). total ∼10−11 weakly dependent temperature. © 2011 Wiley Periodicals, Inc. Int J Chem Kinet 43: 455–466,