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[NH3（H2O）n]-（n=2-4）团簇结构和电子结合方式研究
Studies on Geometries and Electron Binding States of [NH3（H2O）n]-（n=2-4） Clusters
【摘要】 采用密度泛函理论B3LYP/6-311++g**方法对[NH3(H2O)n]-(n=2-4)团簇的结构和频率进行研究,从而得到[NH3(H2O)n]-(n=2-4)团簇的基态结构,得到的结构与Subha Pratihar等的研究一致.同时,文章还研究了水氨团簇的电子束缚方式和偶极矩,结果表明,在n=2时,电子束缚方式为表面束缚,而在n=3,4时,既有表面束缚方式,又有内部束缚方式.
【Abstract】 B3LYP/6-311++g** density funtional theory calculation has been carried out on structure and frequency of [NH3（H2O）n]-（n=2-4） cluster,ground state structures of [NH3（H2O）n]-（n=2-4） clusters were found.The geometries are in agreement with studies by Subha Pratihar.The excess electron binding states and dipole moment were also studied.It is found that only surface binding state for n=2.However,for n=3 and 4,both surface and interiorlike binding states are found to exist for the excess electron.
【关键词】 [NH3（H2O）n]-团簇；
密度泛函；
基态结构；
电子束缚方式；
【Key words】 [NH3（H2O）n]-cluster； density funtional theory； ground state structures； the excess electron binding states；
【Key words】 [NH3（H2O）n]-cluster； density funtional theory； ground state structures； the excess electron binding states；
- 【文献出处】 杭州师范大学学报(自然科学版) ,Journal of Hangzhou Normal University(Natural Science Edition) , 编辑部邮箱 ,2008年02期
- 【分类号】O641.1
- 【下载频次】36