摘要
基于多体展式方法所导出的ＵＯ２（Ｘ３∑ｕ＋）分析势能函数，用准经典的Ｍｏｎｔｅ-Ｃａｒｌｏ轨迹法研究了Ｏ（Ｘ３Ｐｇ）＋ＵＯ（０，０）和Ｕ（Ｘ５Ｌｕ）＋Ｏ２（０，０）的原子与分子反应动力学过程。研究结果表明：Ｏ（Ｘ３Ｐｇ）与ＵＯ（０，０）碰撞生成稳定络合物ＵＯ２（Ｘ３∑ｕ＋），该反应是无阈能反应:而Ｕ（Ｘ５Ｌｕ）与Ｏ２（０，０）碰撞不能生成稳定络合物，主要发生交换反应：Ｕ（Ｘ５Ｌｕ）＋Ｏ２（０，０）→ＵＯ（Ｖ＇，Ｊ＇）＋Ｏ（Ｘ３Ｐｇ），这是一个"复合"碰撞反应，形成了中间络合物，寿命为１．０Ｐｓ是无阈能反应，反应截面随能量的增加而减小，产物的散射角呈对称分布．
The aloud and molecular reaction dynamics for O(X3Pg)+UO(0, 0) and U(X5Lu)+O2(0, 0) have ho studied on the potential energy function of UO2(X3∑u+) by Monte-Carloquasi-classical trajectory approach. It is shown that the reaction O(X3Pg) +UO(0, 0) UO,(X3∑u+) and U(X5Lu)+O,(0, 0)→UO(V', J')+O (X3Pg) all have no threshold energy. Themechanisms of fonnation a long-liVed lutermediate is also discussed according to potentialsurface and their reactive trajectory.
