应用ABEEM/MM方法对生物小分子CH_3CONH_2(H_2O)_n(n=1～3)团簇的理论研究  

Theoretical study on the clusters composed of small bimolecular acetamide combining with waters in terms of ABEEM/MM method

作　　者：杨忠志[1] 刘鸿雁[1] 

机构地区：[1]辽宁师范大学化学化工学院,辽宁大连116029

出　　处：《辽宁师范大学学报（自然科学版）》2007年第1期61-64,共4页Journal of Liaoning Normal University:Natural Science Edition

基　　金：国家自然科学基金资助项目(20373021)

摘　　要：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.Some researches on the nine clusters composed of acetamide and waters have been carried out by ABEEM/MM method. The results from the ABEEM/MM and ab initio methods are compared. So some conclusions have been reached： among these OH3CONH2（H2O）n（n=1～3）clusters formed by acetamide and waters, the hydrogen bond interaction is essential; with the increase of the number of waters, the stability of the clusters is therefore strengthened. In addition, the results of the geometry optimizations and intermolecular interactions from AEBBM/MM method are fitted well to those obtained from ab initio.

关 键 词：乙酰胺 水 团簇 分子间相互作用 氢键IABEEM/MM方法 

分 类 号：O641.3[理学—物理化学]