화학공학소재연구정보센터
Chemical Physics Letters, Vol.453, No.4-6, 140-144, 2008
Quantum dynamics of C(P-3)+OH(X-2 Pi)-> H(S-2)+CO(X-1 Sigma(+)) reaction
We report exact J = 0 quantum reaction probability for the title reaction using a wave packet method. It is shown that the reaction is almost completely dominated by the capture of the reactants, because of its large exothermicity and barrierless nature. As a result, the integral cross section can be accurately determined by capture probabilities. The calculated quantum rate constant is in good agreement with the earlier quasi-classical trajectory results except at low temperatures. The discrepancy is discussed. (C) 2008 Elsevier B.V. All rights reserved.