采用以 Ａ Ｓ Ｅ Ｄ Ｍ Ｏ（ 含原子对排斥的 Ｅ Ｈ Ｍ Ｏ 法） 为基础的结构自动优化 Ｅ Ｈ Ｔ Ｏ Ｐ Ｔ 法对制备醇醚醋酸酯类产品的四水硫酸锆层状催化剂结构进行了理论研究。建立了四水硫酸锆的分子计算模型， 计算并分析了四水硫酸锆热分解反应过程的成键状态、电荷布居及能量变化， 从理论上支持了该催化剂的实测结果及对其热稳定性的解释 The structure optimization of EH T O P T based on A S E DM O (EH M O method with atomic pair exclusion) was applied to the preparation of the alcohol ether acetate ester layered tetrazirconium sulfate catalyst Structure of a theoretical study. The molecular calculation model of zirconium sulfate tetrahydrate was established. The bonding state, charge population and energy change during the thermal decomposition reaction of zirconium sulfate tetrahydrate were calculated and analyzed. The measured results of the catalyst and its thermal stability were theoretically supported Sexual explanation