CeH分子势能函数与热力学性质的理论计算  

Theoretical Calculation of Potential Energy Functions and Thermodynamic Properties of the CeH Molecule

作　　者：江文世[1] 

机构地区：[1]西昌学院办公室,四川西昌615013

出　　处：《西南大学学报（自然科学版）》2009年第9期106-109,共4页Journal of Southwest University(Natural Science Edition)

基　　金：四川省教育厅自然科学青年基金资助项目(07ZB080)

摘　　要：在Ce原子的相对论有效原子实势近似和H原子6-311++G**全电子基函数下,用密度泛函B3LYP方法计算得到CeH分子基态X2Σ的结构与势能函数、力常数与光谱数据.同时计算得到CeH固态分子在298 K时的标准生成焓变ΔfH°、标准生成熵变fΔS°和标准生成自由能变fΔG°分别为-46.90 kJ/mol,-122.76 J/(mol K)和-10.30 kJ/mol.The potential energy function, force constant and spectroscopic data for the ground state X2∑ of Cell molecules are derived with the B3LYP method, based on the approximation of relativistic effective core potential for Ce atom and all electron 6-311＋＋G＊＊ basis set for H atom. In addition, the thermodynamic function fH, fS and fG of the Cell solid molecule in the standard state are also calculated, which are -46.90 kJ/mol, -122.76 J/（mol K） and -10. 30 kJ/mol, respectively.

关 键 词：CEH 势能函数 热力学性质 密度泛函理论B3LYP 

分 类 号：O561.4[理学—原子与分子物理]