反应物转动激发对反应O（3P）＋HCl→OH＋Cl反应的影响

摘要

基于Ramachandran B等人制作的3 A′′势能面[Ramachandran B et al 2003J.Chem.Phys.1199590],运用准经典轨线方法,计算了反应物不同振动激发态时,反应O（3P）＋HCl（υ=0,1,2,j=0）→OH＋Cl的P（θr）,P（φr）与极化微分反应截面（2π/σ）（dσ00/dωt）、（2π/σ）（dσ22＋/dωt）.结果表明,反应物HCl振动激发对反应的k-j′两矢量相关和k-k′-j′三矢量相关分布都产生了较大影响.%Quasi-classical trajectory（QCT） calculations have been carried out to study the effect of reagent vibrational excitation on the stereo-dynamics of the O（3P） ＋ HCl（v=0,1,2,3,j=0） → OH ＋ Cl reaction on the 3A＇＇ potential energy surface [constructed by Ramachandran B et al [Ramachandran B et al 2003 J.Chem.Phys.119 9590].The distributions of P（θr） and P（φr）,generalized polarization-dependent differential cross-sections（PDDCSs）（2π/σ）（dσ00/dωt）、（2π/σ）（dσ22＋/dωt）describing the k-j′ correlation and the k-k′-j′ correlation respectively,have been calculated.The results indicate the reagent＇s vibrational excitation has a considerable influence on the distribution of k-j′ correlation and the k-k′-j′ correlation.