AuZn和AuAl分子基态与低激发态的势能函数与热力学性质

用密度泛函理论B3LYP方法计算研究AuZn和AuAl分子基态与低激发态的结构与势能函数，导出分子的光谱数据.结果表明，AuZn和AuAl分子基态分别为X²Σ和X¹Σ，基态与低激发态的势能函数均可用Murrell-Sorbie函数来表达.AuZn分子低激发态a⁴Σ的绝热激发能为43529kJ/mol，AuAl分子低激发态a³Σ的绝热激发能为19991kJ/mol.计算固体AuZn和AuAl的内能和熵时，近似以气体分子的电子能和振动能代替固体分子的内能，用电子熵和振动熵代替固体分子的熵.在此近似下，计算得到AuZn和AuAl基态与低激发态固态分子生成反应热力学性质与温度的关系. 关键词： AuZn和AuAl B3LYP 热力学性质 势能函数

The potential energy function and thermodynamic properties of AuZn and AuAl for the ground states and low-lying excited states

The structure and potential energy function of the ground states and low-lying excited states for AuZn and AuAl molecule are studied using B3LYP method. Their analytic potential energy functions are in good agreement with the Murrell-Sorbie function，and the ground states is X²Σ and X¹Σ for AuZn and AuAl molecule，respectively. The adiabatic excitation energies of a⁴Σ for AuZn，and a³Σ for AuAl molecule is 43529 and 19991kJ/mol，respectively.The electronic and vibration energy or electronic and vibration entropy of the gas molecules are assumed to be the corresponding values of their solid states. The relationships of thermodynamic properties of formation reaction and temperature have been calculated based on this approximation.