离子簇合物(N_2)^+Ne_n(n=1,2,3)的从头计算研究  

Ab Initio Study of N+2Nen(n=1,2,3) Ionic Clusters

作　　者：李慎敏[1,2] 王明良[1,2] 杨忠志[1,2] 

机构地区：[1]吉林大学理论化学计算国家重点实验室 [2]辽宁师范大学化学系

出　　处：《分子科学学报》1998年第2期33-37,共5页Journal of Molecular Science

基　　金：国家自然科学基金

摘　　要：利用Ｇａｕｓｉａｎ９４量子化学从头算程序，选择ＵＭＰ２／６－３１１Ｇ方法，对Ｎ＋２Ｎｅｎ（ｎ＝１，２，３）的离子簇合物进行了几何全优化，并通过频率分析确认了体系的稳定构型，得到了各稳定簇合物的离解能．用ＵＨＦ／６－３１１Ｇ方法，计算了Ｎ＋２离子在ｎ个氖原子（ｎ＝１，２，３）氛围中的转动势垒．计算表明：线性结构是Ｎ＋２Ｎｅｎ（ｎ＝１，２）的最稳定结构；与Ｎ＋２Ｈｅｎ比较，Ｎ＋２Ｎｅｎ的诱导电荷更大，束缚势阱更深，各向导性明显，Ｎ＋２没有在原子氛围中的自由这些计算与Ｍａｉｅｒ实验结果一致．Using Gaussian 94 ab initio computer program, at the UMP2 level with a 6-311G basis set, the equilibrium geometry of the ionic clusters N+2Nen(n=1,2,3) have been full optimized and identified through the analysis of vibrational frequencies. Dissociation energies of the three ionic clusters have also been calculated, and the rotation potential barriers of N+2 in these clusters have been estimated at the UHF/6-311G level. The results demonstrate that linear geometry are the most stable structure of N+2Nen(n=1,2); Compare with N+2Hen(n=1,2,3), can see that Ne clusters have more induced charges, bigger well depth, and heterogeneity. These results are in good agreement with the results obtained by Mailer et al.

关 键 词：离子簇合物 从头计算 转动势垒 离解能 

分 类 号：O641.121[理学—物理化学]