RuH2和RuN2分子热力学稳定性的理论研究

用密度泛函B3LYP方法计算了RuH2和RuN2分子的结构和不同温度下的热力学函数及生成反应的标准焓变△H°、标准熵变△S°和标准自由能变△G°.结果表明,温度低于698.15 K时固态RuH2具有热力学稳定性,温度低于398.15 K时固态RuN2具有热力学稳定性.

Theoretical study of thermodynamic stability of RuH2 and RuN2 molecules

Thermodynamic functions for RuH2 and RuN2 have been calculated using density functional theory B3LYP method, and the standard formed thermodynamic functions for RuH2 and RuN2 molecules have been worked out by thermodynamic method. The calculation results show that RuH2 molecules have thermodynamic stability under 698.15 K and RuN2 molecules have thermodynamic stability under 398.15 K.