AuZn和AuAl分子基态与低激发态的势能函数与热力学性质  

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

作　　者：李权[1] 朱正和[2] 

机构地区：[1]四川师范大学化学与材料科学学院,成都610066 [2]四川大学原子分子物理研究所,成都610065

出　　处：《物理学报》2008年第6期3419-3424,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10376022);四川师范大学科研创新团队基金(批准号:025156)资助的课题~~

摘　　要：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.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 199.91？kJ/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.

关 键 词：AuZn和AuAl B3LYP 热力学性质 势能函数 

分 类 号：O561[理学—原子与分子物理]