氘氚化铀分子的结构及热力学稳定性  

Structure and thermodynamic stability of UD_3 and UT_3 molecules

作　　者：安民[1] 何彬[1] 左广霞[1] 王安冬[1] 吴茂嘉[1] 

机构地区：[1]第二炮兵工程学院,西安710025

出　　处：《核技术》2011年第8期618-621,共4页Nuclear Techniques

摘　　要：采用密度泛函理论(DFT)的B3LYP方法和相对论有效原子实势理论模型(RECP),对氘氚化铀分子进行了优化,得到分子基态的电子状态为4A1,离解能是9.112 eV,UD(T)3分子具有C3V对称性;根据热力学原理,计算了UD3和UT3分子在不同温度下的热力学函数及生成反应的标准焓变△H°、标准熵变△S°和标准自由能变△G°。结果表明,温度低于798.15 K时固态UD3分子具有热力学稳定性,温度低于698.15 K时固态UT3具有热力学稳定性。In this paper,based on the density functional（B3LYP） method with Relativistic Effective Core Potential（RECP）,the structures of UD3 and UT3 molecules are optimized.The results show that the ground state of UD3 and UT3 molecules are 4↑A1,with a disassociation energy of 9.112 eV,which belongs to the C3V symmetry.The standard formed thermodynamic functions for UD3 and UT3 molecules are worked out by thermodynamic method.The calculation results show that UD3 and UT3 molecules have thermodynamic stability under 798.15 K and 698.15 K,respectively.

关 键 词：氘化铀 氚化铀 分子结构 热力学稳定性 

分 类 号：O561.4[理学—原子与分子物理]