Molecular structure of PdH2 and YH2 and their thermodynamic functions(H,S,G) at different temperature had been calculated using density functional theory B3LYP method,and the standard formed thermodynamic functions(Δ...Molecular structure of PdH2 and YH2 and their thermodynamic functions(H,S,G) at different temperature had been calculated using density functional theory B3LYP method,and the standard formed thermodynamic functions(ΔH°,ΔS°,ΔG°) for PdH2 and YH2 molecules had also been calculated by thermodynamic method.The results showed that PdH2 and YH2 molecules have thermodynamic stability below 598 K and 698 K,respeetively.展开更多
文摘Molecular structure of PdH2 and YH2 and their thermodynamic functions(H,S,G) at different temperature had been calculated using density functional theory B3LYP method,and the standard formed thermodynamic functions(ΔH°,ΔS°,ΔG°) for PdH2 and YH2 molecules had also been calculated by thermodynamic method.The results showed that PdH2 and YH2 molecules have thermodynamic stability below 598 K and 698 K,respeetively.
