OUH体系的结构和分析势能函数

Molecular Structure and Analytical Potential Energy Function for OUH System

采用密度泛涵B3LYP方法优化出了OUH分子的各种结构 ,确定了最稳定构型和离解能 ,以及它们的谐性力常数 .并导出双原子分子UH ,UO的Murrell Sorbie势能函数及其光谱数据 .采用多体项展式方法 ,导出OUH( X4 A′)基态分子的分析势能函数 ,获得OUH( X4 A′)体系的势能面 ,考察了这个势能函数的基本性质 ,正确地复现出OUH分子的平衡结构特征 .结果表明 :U +OH ,O +UH ,H +UO的反应均为无阈能的放热能反应 .为进一步探讨OUH体系的反应动力学过程打下了基础 .

Using density function theory (B3LYP) method, a variety of equilibrium structures for the OUH system have been optimized. Its most stable structure, the dissociation energy and harmonic force constants have been obtained. The Murrell-Sorbie potential energy functions and spectrum data of diatom molecules UH and UO in OUH have been derived. The analytical potential energy function for the ground state OUH ((X) over tilde 4A') was derived using the many-body expansion method. The potential energy surfaces reflect accurately equilibrium geometry of OUH. The results imply that the U + OH, O + UH and H + UO are exothermic reactions without threshold.