,Theoretical Study of the H+ClO Reaction

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We present a theoretical study of the H+OCl system on an accurate ab initio potential energy surface (PES)investigated by Peterson et al.[J.Chem.Phys.113(2000)6186].Both the exact time-dependent quantum wave packet (TDWP) and quasi-classical trajectory (QCT) methods are employed.The results of reaction probabilities for total angular momentum J =0 and the integral cross section calculated by the TDWP are in good agreement with the QCT ones.Additionally,the nearly forward-backward symmetric product scattering angular distributions and the weak products rotational alignment effect obtained by the QCT calculations are attributed to a long-lived intermediate reaction process.
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