OUH体系的结构和分析势能函数

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(X^4A')基态分子的分析势能函数，获得OUH(X^4A')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。

Molecular structure and analytical potential energy function for OUH system

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^4A') was derived usign 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.