LiH，LiO和LiOH的分析势能函数与分子反应动力学

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2.722eV，3.592eV和9.085eV，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 关键词： LiH LiOH 势能函数 分子反应动力学

Potential energy functions and molecular reaction dynamics for LiH, LiO and LiOH

The structures of LiH, LiO and LiOH have been optimized based on the density functional (B3LYP/sdd) method with relativistic effective core potential. The Murrell-Sorbie analytic potential energy functions for LiH and LiO, and the many-body expansion analytic potential energy function for LiOH are derived by using the many-body expansion theory and normal equation fitting methods. The dissociation energies for LiH, LiO and LiOH are calculated from the analytic potential energy functions. Then, the atomic and molecular reaction dynamic processes for the collision of O+LiH(ν=0,j=0) system are investigated with the present potential energy functions by Monte-Carlo quasi-classical trajectory approach. The results show that O+LiH(ν=0,j=0) has no energy threshold, and the dominated product is LiO.