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基于从头算势能面CH2(1A’),用准经典轨线(QCT)方法研究了不同振动激发(v=0-3)下反应H+CH→H2+C(1D)的动力学性质.在质心坐标系下计算了四个极化微分反应截面(PDDCDs),计算并讨论了描述k-j’矢量相关的P(θr)分布函数和描述k-k-’j’三矢量相关的二面角分布P(φr).研究结果表明势能面上的深势阱和不同的振动态对产物分子H2有重要影响.
The kinetic properties of the reaction H + CH → H2 + C (1D) at different vibrational excitation (v = 0-3) were studied by quasi-classical trajectory (QCT) method based on ab initio potential energy surface CH2 Four polarization differential cross sections (PDDCDs) were calculated under the centroid coordinate system. The distribution of the P (θr) distribution describing the k-j ’vector and the dihedral distribution describing the kk-’j’ three vectors were calculated and discussed. P (φr) .The results show that the deep potential well and the different vibrational states on the potential energy surface have an important influence on the product molecule H2.