PuH_2气态分子热力学稳定性的理论研究

Thermodynamic Stability of PuH_2(g) Molecules

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△H(?)、标准熵变△S(?)和标准自由能变△G(?).计算结果表明,气态PuH2分子不具有热力学稳定性.

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 thermody-namic 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.