钯钇氢分子结构与热力学性质

Structure and Thermodynamic Propertyof PdYH Molecules

在钯Pd和钇Y原子相对论有效原子实势和基函数SDD下,使用密度泛函理论B3LYP方法计算得到钯钇氢气态分子的结构、光谱数据、能量E、熵S等性质.计算固体钯钇氢的E和S时,近似以气体分子的电子能和振动能代替固体分子的E,用电子熵和振动熵代替固体分子的S.在此近似条件下,计算了不同温度下的热力学函数及生成反应的标准焓变ΔH°、标准熵变ΔS°和标准自由能变ΔG°.结果表明:固体钯钇氢分子具有热力学稳定性.

Density functional theory B3LYP method with relativistic effective core potential and SDD basis for Pd and Y atom has been used to optimize the structure and to calculate energy E, entropy S of PdYH gas molecule. Considering the characteristics different motion types, 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. Thermodynamic functions and standard formed thermodynamic functions for PdYH molecules have been calculated based on this approximation. The calculation results show that solid PdYH molecules have thermodynamic stability.