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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43529kJ/mol，AuAl分子低激发态a3Σ的绝热激发能为19991kJ/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.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 43529 and 19991kJ/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.
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Keywords:
- AuZn and AuAl /
- B3LYP /
- thermodynamic properties /
- potential energy function
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