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基于相对论有效原子实势 (RECP)和密度泛函 (B3LYP SDD)方法 ,优化得到了LiH ,LiO和LiOH的分子结构 ;研究得到了LiH和LiO的Murrell Sorbie分析势能函数以及LiOH的多体项展式分析势能函数 ,由势能函数导出了LiH ,LiO和LiOH的离解能 ,分别为 2 72 2eV ,3 592eV和 9 0 85eV ,与实验值基本一致 .在分析势能函数基础上 ,用准经典分子散射理论方法 ,研究了LiH与O的分子反应动力学 .结果表明 ,碰撞反应是一个无阈能反应 ,即较低的初始平动能更有利于反应产物的形成 ,主要生成物是LiO
The molecular structures of LiH, LiO and LiOH were optimized based on RECP and B3LYP SDD methods. The Murrell Sorbie analytical potential energy function of LiH and LiO as well as the LiOH multi- The potential energy function of LiH, LiO and LiOH is derived from the potential energy function, and they are 2 72 2eV, 3 592eV and 9 0 85eV, respectively, which are in good agreement with the experimental data. Based on the analysis of the potential energy function, Theoretical method, the molecular reaction kinetics of LiH and O has been studied. The results show that the collision reaction is a non-threshold reaction, that is, the lower initial translational energy is more conducive to the formation of reaction products, the main product is LiO