论文部分内容阅读
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%。
The density functional theory B3LYP method was used to optimize and calculate the content of metal (Cu, Fe, Pb, Cr, Sn, Ge) bis The equilibrium geometry of atomic molecules, the frequency of harmonic vibration and the heat capacity and entropy at 300 K to 5000 K, and the heat of the above diatomic molecules is calculated using a self-compiled Fortran program (based on the Morse potential function) Volume and entropy. The calculated results show that the heat capacities and entropies of CuO, CuCl, FeO and CrO obtained by the Morse potential function method are in agreement with those in the literature, with the maximum deviation of 0.7 J · K -1 · mol -1. The calculated GeX , The maximum deviation of the heat capacity and entropy of SnX and PbX (X = S, Se, Te) from the literature value is 0.75%.