| 应用ABEEM/MM方法对生物小分子CH3CONH2(H2O)n(n=1～3)团簇的理论研究 |
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| 引用本文： | 杨忠志,刘鸿雁.应用ABEEM/MM方法对生物小分子CH3CONH2(H2O)n(n=1～3)团簇的理论研究[J].辽宁师范大学学报(自然科学版),2007,30(1):61-64. |
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| 作者姓名： | 杨忠志 刘鸿雁 |
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| 作者单位： | 辽宁师范大学,化学化工学院,辽宁,大连,116029;辽宁师范大学,化学化工学院,辽宁,大连,116029 |
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| 基金项目： | 国家自然科学基金资助项目（20373021） |
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| 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.
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| 关 键 词： | 乙酰胺 水 团簇 分子间相互作用 氢键 ABEEM/MM方法 |
| 文章编号： | 1000-1735（2007）01-0061-04 |
| 修稿时间： | 2006-09-13 |
Theoretical study on the clusters composed of small bimolecular acetamide combining with waters in terms of ABEEM/MM method |
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| YANG Zhong-zhi,LIU Hong-yan.Theoretical study on the clusters composed of small bimolecular acetamide combining with waters in terms of ABEEM/MM method[J].Journal of Liaoning Normal University(Natural Science Edition),2007,30(1):61-64. |
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| Authors: | YANG Zhong-zhi LIU Hong-yan |
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| Institution: | School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China |
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| Abstract: | 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 CH3CONH2(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. |
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| Keywords: | acetamide water cluster intermolecular interaction hydrogen bond ABEEM/MM method |
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