引用本文:
李权, 徐成刚, 王红艳, 朱正和. PuH2气态分子热力学稳定性的理论研究[J]. 物理化学学报,
2002, 18(10): 952-955.
doi:
10.3866/PKU.WHXB20021018
Citation: Li Quan, Xu Cheng-Gang, Wang Hong-Yan, Zhu Zheng-He. Thermodynamic Stability of PuH2 (g) Molecules[J]. Acta Physico-Chimica Sinica, 2002, 18(10): 952-955. doi: 10.3866/PKU.WHXB20021018
Citation: Li Quan, Xu Cheng-Gang, Wang Hong-Yan, Zhu Zheng-He. Thermodynamic Stability of PuH2 (g) Molecules[J]. Acta Physico-Chimica Sinica, 2002, 18(10): 952-955. doi: 10.3866/PKU.WHXB20021018
PuH2气态分子热力学稳定性的理论研究
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.
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关键词:
- PuH2;热力学稳定性;密度泛函理论
English
Thermodynamic Stability of PuH2 (g) Molecules
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.
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