中文摘要：

采用密度泛函理论（DFT）方法在B3LYP／6—31＋G（d，p）水平上对聚甲醛二甲基醚（PODE）系列化合物进行了全优化和振动分析计算，获得了该系列化合物的最优构型及热力学函数值．通过设计等键反应计算了PODE的生成热，并进一步计算了生成PODE的反应平衡常数及转化率，进而判断这些反应的热力学可行性．

英文摘要：

Fully optimized calculation and frequency analysis for polyoxymethylene dimethyl ethers （PODE） were carried out using a density function theory （DFT） method at the B3LYP/6-31＋G（d,p） level. The structural and thermodynamic parameters of PODE were obtained. In addition, the standard enthalpies of PODE were calculated by designing the isodesmic reactions. Accordingly, the equilibrium constants and equilibrium conversions for the synthesis reactions of PODE were derived, according to which the thermo- dynamic feasibility for the synthesis of PODE with different feed stocks was assessed.