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应用ABEEM/MM方法对由乙酰胺结合1-3个水分子形成的9种团簇进行研究,并把由该方法计算出的结果同从头算的结果进行比较.得出:在CH3CONH2(H2O)n(n=1-3)团簇中,氢键作用是主要的;随着水分子数的增加,团簇的稳定性随之增强;同时,对于结合相同水分子数的团簇而言,其稳定性也随着形成氢键的类型及数目的不同而有所差别.另外,ABEEM/MM方法在几何构型优化和相互作用能计算方面,也与从头算方法得到了较好的吻合.
By using ABEEM / MM method, nine kinds of clusters formed by the combination of 1 to 3 water molecules with acetamide were studied and the results calculated by this method were compared with the ab initio results. The results showed that in CH3CONH2 (H2O) In the n (n = 1-3) clusters, the hydrogen bonding is the main one. With the increase of the water molecules, the stability of the clusters increases. At the same time, for the clusters with the same number of water molecules, Their stability also varies with the type and number of hydrogen bonds formed, and the ABEEM / MM method is in good agreement with the ab initio method in geometric optimization and interaction energy calculations.