Effect of the reactant vibration on quantum dynamics of the reaction H + CH(v = 0,1,2, j = 0) → H2 + C based on a new CH2(X3A″) potential energy surface

Abstract

Based on the new ab initio potential energy surface of CH2 (X3A″) system, the influence of the reactant vibration on the H + CH → H2 + C reaction has been studied by using quantum time-dependent wave packet method. The results show that for the collision energy lower than 0.47 eV, the vibrational excitation of reactants inhibits the abstraction reaction H + CH → H2 + C, but promotes the exchange reaction H + CH → HC + H. In addition, the vibrational excitation of reactants has also a certain influence on the Coriolis coupling effect. Finally, because of the wider collision energy range (0.010–1.0 eV) in CC and QCT calculations in this work, the calculated reaction rate constants of H + CH(v = 0, j = 0) → H2 + C reaction in the temperature range of 1500–2000 K are much closer to the experimental center value than the existing theoretical results, which shows that the calculation results in this work are more reasonable and accurate.