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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (2): 189-193.    下一篇

研究论文

OUH体系的结构和分析势能函数

刘晓亚;蒋刚;陈涵德;李权;朱正和   

  1. 四川大学原子分子物理研究所.成都(610064);核物理与化学研究所
  • 发布日期:2002-02-15

Molecular structure and analytical potential energy function for OUH system

Liu Xiaoya;Jiang Gang;Chen Hande;Li Quan;Zhu Zhenghe   

  1. Sichuan Univ, Dept of prevent med.Chengdu(610064)
  • Published:2002-02-15

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640

被引次数

6 | 1

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。

关键词: 分析函数, 氧化铀, 氧化, 铀, 水蒸气, 分子结构, 密度泛涵理论, 势能面

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.

Key words: ANALYTIC FUNCTION, URANIUM OXIDE, OXIDATION, URANIUM, STEAM, MOLECULAR STRUCTURE, POTENTIAL ENERGY SURFACES

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