基于Morse势函数的含金属双原子分子的热力学性能计算（英）

采用密度泛函B3LYP方法在6-311G(d,p)、LANL2DZ-6-311G(d,p)和SDD水平上优化和计算了含金属(Cu,Fe,Pb,Cr,Sn,Ge)双原子分子的平衡几何结构、简谐振动频率和温度在300 K到5000 K时的热容和熵,并采用自编的Fortran程序(基于Morse势函数的方法),计算了上述双原子分子的热容和熵.计算结果表明,基于Morse势函数的方法得到的CuO,CuCl,FeO和CrO的热容和熵,与文献中的结果一致,其中最大偏差为0.7 J·K-1·mol-1; 计算的GeX,SnX和PbX(X=S,Se,Te)的热容和熵与文献值的最大偏差为0.75%.

Thermodynamics Calculations of Diatomic Molecules Based on Morse Potential

The thermodynamic properties for some metal-containing(Cu,Fe,Pb,Cr,Sn,Ge) diatomic molecules were studied by density functional theory (DFT) method at B3LYP/6-311G(d,p) and B3LYP/SDD levels and statistical mechanical method based on Morse potential in 300K-5000K. Results show that the heat capacity and entropy obtained CuO,CuCl,FeO and CrO diatomic molecules are in a good agreement with reference data with the deviation of no more than 0.7(J·K^-1·mol^-1),and the entropy variations for GeX,SnX and PbX (X= S,Se,Te) are less than 0.75% in comparison with the reference data.