采用以ＡＳＥＤ—ＭＯ（合原子对排斥的ＥＨＭＯ法）为基础的结构自动优化的ＥＨＴＯＰＴ法及Ｍｏｎｔｅ—Ｃａｒｌｏ法对甲醇羰基化制乙酸催化剂的共聚物配体交替结构进行了理论研究，计算了ＡＡ，ＡＢ，ＢＢ，ＢＡ二聚反应的反应途径，找出了过渡态，并确定了反应活化势垒，在假设两反应频率因子相同的前提下，求出竞聚率，采用Ｍｏｎｔｅ－Ｃａｒｌｏ法模拟共聚物结构，计算出共聚物配体中起催化活性的ＡＢ交替结构所占比率，比较不同共聚物配体中ＡＢ比率，并研究了改变温度及单体浓度对共聚物配体交替结构的影响． The structure of alternating ligands of acetic acid catalysts for the carbonylation of methanol to acetic acid was theoretically studied by the EHTOPT and Monte-Carlo methods based on ASED-MO (EHMO method) , AB, BB, BA dimerization reaction pathways, to find out the transition state, and to determine the reaction activation barrier, the two reaction frequency factor assuming the same premise, the reusability rate was calculated using Monte-Carlo simulation Copolymer structure to calculate the proportion of alternating copolymer structure of the catalytic activity of AB alternating ratio of different copolymer ligand AB ratio and to study the changes in temperature and monomer concentration on the copolymer ligand alternating structure .