Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (2): 189-193.     Next Articles

Original Articles

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

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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