摘要
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 。
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(nu = 0, j = 0) system are investigated with the present potential energy functions by Monte-Carlo quasi-classical trajectory approach. The results show that 0 + LiH(nu = 0, j = 0) has no energy threshold, and the dominated product is LiO.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2003年第10期2438-2442,共5页
Acta Physica Sinica
基金
中国工程物理研究院基金 (批准号 :2 0 0 10 553)资助的课题~~
