转动取向影响因素的多元非线性分析

Effect Factors about Rotational Alignment by Multi factors Nonlinear Analysis

在不同拓扑特征的London-Eying-Polanyi-Sato(LEPS)型势能面上,应用经典轨线法计算了不同动态条件下的58个样本,应用多元非线性分析方法研究了势能面及动态条件对转动取向的影响.结果表明,对于A+BC→AB+C类反应,反应物分子的质量比、势能面出口处的宽度和相对平动能对产物分子的转动取向有重要作用,且发现不同影响因素之间的乘积对产物的转动取向具有更重要的作用.

The classical trajectory calculation by Venus 95 and based on 48 extended London Eying Polanyi Sato (LEPS) potential energy surfaces(PES) which have different topological structure are carried out to study the dependence of the rotational alignment on the properties of PES and the reaction dynamic conditions. 58 samples are obtained. The dependence is studied by multi factors nonlinear analysis based on these samples. By pattern recognition, the key factors are the mass of reagent, the width of exit of PES and the relative collision energy. We also found that the cross interaction between different factors have very important effect.