H+CH→H2+C(1D)反应的立体动力学研究

摘要

The vector correlations between products and reagents for the reactions H + C(ID)H-*-H2+C CD) at different collision energy have been studied by using the quasi—classical trajectories (QCT) on an ab initio potential energy surface of 1A'symmetry. Four polarization-dependent generalized differential cross-sections (PDDCSs) have been calculated in center-of-mass (CM) frame. The distribution P(0r) of the angle between Jk and j', the distribution P( ψr ) of dihedral angle denoting k — k' —j' correlation in the form of polar plots are calculated as well. The effect of deep well in potential surface and differ collision energies on the alignment and the orientation of product molecule H2 rotational angular momentum vectors j' is revealed.%利用从头计算的对称性为1A'的势能面,用准经典轨线(QCT)方法在不同的碰撞能下研究了反应H+CH→H2 +C(1D)的产物和反应物的矢量相关性质.在质心系下计算了四个极化微分反应截面.计算并讨论了描述k和j '夹角分布关系的P(θr)和描述k-k'-j'三者的二面角分布关系的P(φr).计算结果表明势能面上的深势阱和不同的碰撞能对产物分子H2有重要影响.