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

Abstract

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.