化学学报 ›› 2001, Vol. 59 ›› Issue (6): 867-870. 上一篇    下一篇

研究论文

铀与氢初始反应产物形成热力学的理论研究

帅茂兵;王欣;武胜;赵鹏骥   

  1. 中国工程物理研究院;四川大学化学学院
  • 发布日期:2001-06-15

Theoretical research on the formation thermodynamics of several uranium hydride molecules

Shuai Maobing;Wang Xin;Wu Sheng;Zhao Pengji   

  • Published:2001-06-15

用量子化学从头计算的方法对铀与氢同位素分子或原子相互作用的某些初始反应产物的稳定几何构型进行全优化的基础上,研究铀与氢同位素相互作用的热力学,进而探讨了铀与氢初始反应产物的可能形成途径。

关键词: 铀, 氢同位素, 氢化铀, 热力学, 焓, 从头计算法

The formation enthalpies of some possible primary reaction products ofuranium atom with hydrogen isotope molecule or atom were calculated based on the molecular geometry optimizations using ab initio method. Hypothetical reaction processes were studied thermodynamically. Possible formation mechanisms of some uranium hydrides were introduced theoretically.

Key words: URANIUM, HYDROGEN ISOTOPES, THERMODYNAMICS, ENTHALPY, AB INITIO CALCULATION

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