摘要
在原子与分子碰撞反应中，反应的矢量和标量性质具有同等重要的意义，反应的矢量性质揭示了反应的立体动力学信息。只有把标量和矢量性质结合起来才能给出一个完整的反应动力学图像。近年来，逐步发展起来的立体动力学以研究反应过程中的矢量相关为主，针对反应物与产物矢量相关性研究在实验和理论上都取得了很大的进步。准经典轨线理论是研究分子反应立体动力学的重要方法之一。本文采用准经典轨线理论对Ca+RBr(R=CH_3，C_2H_5，n-C_3H_7)，N+NO，N+O_2，C+NO几个典型反应体系的立体动力学进行了深入的理论研究。
本论文的引言部分简要介绍了分子反应动力学以及立体动态学的发展和研究现状，同时介绍了势能面的知识。第1章介绍了准经典轨线计算理论方法，第2章介绍了反应中矢量相关性理论方法的经典处理。
第3章采用准经典轨线方法研究了反应Ca+RBr→CaBr+R(R=C_2H_5，n-C_3H_7)产物CaBr的内能态分布。研究表明，随着碰撞能增加，可资用能分配到产物的平动能和转动能增加，而分配到振动自由度的比例减小，分配到产物CaBr的振动自由度的比例随碰撞能的增加而减小，这归因于两条反应路径(直接反应和迁移相碰)之间竞争。第4章采用准经典轨线方法研究了该反应体系的矢量性质，准经典轨线计算产物的转动取向与实验结果符合得很好，产物的转动角动量不仅被取向而且被定向，同时还发现产物的取向程度随着基团R的增加而减弱。在论文的第5-7章采用准经典轨线方法研究了三个反应体系(N(~4S)+O_2(X~3∑_8~-)→NO(X~2∏)+O(~3P)，N(~4S)+NO(X~2∏)→N_2(X~3∑_8~-)+O(~3P)和C(~3p)+NO(X~2∏)→CN(X~2∑~+)+O(~3P))的转动取向和矢量相关，这几个体系对于理解大气中NO的燃烧具有重要意义。对这些反应体系的研究表明，产物的转动角动量不仅取向而且定向，此外，产物的定向方向还与碰撞能有关，这几个反应都存在两个竞争的反应路径，因此具有比较复杂的反应过程。采用瞬时碰撞模型对这几个反应的立体动力学结果进行了分析和讨论。
In order to understand the dynamics of atom and molecule collision reaction fully, it is important to study not only its scalar properties, but also its vector properties. The vector property of chemical reaction can provide valuable information about chemical reactive stereodynamics. In recent years, stereodynamics, focused on the research of correlation of angular momentum and other vectors in the process of reaction, was developed and has made a great achievement in both theories and experimental methods. Only by understanding together the above properties can the fullest picture of the scattering dynamics emerge. Quasiclassical trajectory (QCT) method is one of the most important ways to investigate molecular reaction dynamics. In this thesis, the stereodynamics of several typical reaction system including Ca+RBr(R=CH_3, C_2H_5, n-C_3H_7), N+NO, N+O_2 and C+NO reactions have been studied using the QCT method.
The outline of the molecular reaction dynamics and stereodynamics, together potential energy surface (PES) of reaction systems are given in introduction section. The related theories of QCT and vector correlation are introduced in chapter one and two, respectively.
The internal state distribution of product CaBr in the reactions Ca+RBr→CaBr + R (R= C_2H_5, n-C_3H_7) are studied using QCT method based on the extended LEPS PES in chapter 3. Research shows that the fractional energies disposed into translation and rotation of the CaBr product increase, accordingly vibrational fraction decreases as the collision energy increases. This result can be attributed to two competitive reactive pathways existing during the reaction. Vector properties about these reaction systems were studied in chapter 4. The QCT calculated rotational alignment of product is accord to the experimental results. The product angular momentum vector is not only aligned, but also oriented along the -y axis and the alignment degree of product become weak as the radical R increases. In chapter 5-7, the vector correlation and product rotational alignment are investigated using QCT method based multi-body expansion analytical PESs for three reaction systems ((N(~4S)+O_2( X~3Σ_g~- )
→NO(X~2Π)+O(~3P), N(~4S)+NO(X~2Π)→N_2( X~3Σ_g~-)+O(~3P), C(~3P)+NO(X~2Π)→CN(X~2Σ~+)
+O(~3P))). The three reaction systems play an important role for understanding of the NO reburning. The research shows that the product rotational angular momentum vector is aligned and oriented, the direction of orientation depends on the collision energy. These
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