物理化学学报 >> 2002, Vol. 18 >> Issue (10): 952-955.doi: 10.3866/PKU.WHXB20021018

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PuH2气态分子热力学稳定性的理论研究

李权;徐成刚;王红艳;朱正和   

  1. 四川师范大学化学系，成都　610068；四川大学原子分子物理所，成都　610065
  • 收稿日期:2002-01-28 修回日期:2002-04-17 发布日期:2002-10-15
  • 通讯作者: 李权 E-mail:liquan8866@263.net

Thermodynamic Stability of PuH2 (g) Molecules

Li Quan;Xu Cheng-Gang;Wang Hong-Yan;Zhu Zheng-He   

  1. Chemistry Department, Sichuan Normal University, Chengdu　610068;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu　610065
  • Received:2002-01-28 Revised:2002-04-17 Published:2002-10-15
  • Contact: Li Quan E-mail:liquan8866@263.net

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摘要： 用密度泛函B3LYP方法计算了PuH2分子的微观性质、不同温度下气态PuH2分子的能量（E）、熵（S）及气态PuH2分子生成反应的标准焓变ΔH、标准熵变ΔS和标准自由能变ΔG.计算结果表明，气态PuH2分子不具有热力学稳定性.

关键词: PuH2, 热力学稳定性, 密度泛函理论

Abstract: Based on the relativistic effective core potential (RECP) for Pu atom and 6-311G* basis sets for H atom, the thermodynamic functions for PuH2(g) have been calculated by ab initio method, and the thermodynamic functions formed for PuH2(g)molecules have been worked out by thermodynamic method. The results of calculation show that PuH2(g) molecules are not thermodynamic stable.

Key words: PuH2, Thermodynamic stability, Density functional theory(DFT)