화학공학소재연구정보센터
Chemical Physics Letters, Vol.675, 85-91, 2017
Coupled 3D time-dependent quantum wave-packet study of the O plus OH reaction in hyperspherical coordinates on the CHIPR potential energy surface
We report quantum dynamics calculations of the O + OH -> H + O-2 reaction on the CHIPR (Varandas, 2013) and DMBE IV (Pastrana et al., 1990) potential energy surfaces (PESS) for ground-state HO2 using the 3D time-dependent wavepacket formalism based on hyperspherical coordinates. Reaction probabilities for J = 0 are calculated for several initial rovibrational states of the OH radical (v= 0; j= 0-5). The J shifting approximation is used to obtain initial state selected rate-coefficients in the range 0-400 K. Total and state-to-state rate-coefficients are predicted in good agreement with recent experimental studies and theoretical calculations. (C) 2017 Elsevier B.V. All rights reserved.