摘要
在相对论有效原子实势近似下 ,用密度泛函B3LYP方法研究得到PuCO气态分子的热力学函数 ,根据热力学原理 ,计算得到PuCO气态分子在不同温度下的标准生成自由能变 。
Based on the RECP for Pu atom and 6-13G* basis sets for C and O atoms, the thermodynamic functions for PuCO(g) have been calculated by ab initio method, and the free energy of formation of PuCO(g) molecules has been worked out by the thermodynamic method. The calculated results show that PuCO(g) molecules have no thermodynamic stability.
出处
《四川师范大学学报(自然科学版)》
CAS
CSCD
2002年第3期284-286,共3页
Journal of Sichuan Normal University(Natural Science)
基金
四川省教育厅自然科学基金资助项目