(NH_3)_nH_2^+团簇离子的产生及其结构的从头计算研究  

The Production of the Cluster Ions (NH_3)_2H_2^+ and the ab initio Calculation of Their Structures

作　　者：李连斌[1] 刘向红[1] 王秀岩[1] 

机构地区：[1]中国科学院大连化学物理研究所分子反应动力学国家重点实验室,大连116023

出　　处：《Chinese Journal of Chemical Physics》1999年第5期530-536,共7页化学物理学报（英文）

基　　金：国家自然科学基金

摘　　要：用激光多光子电离TOF质谱和分子束技术实验研究了氨团簇，测量到（NH_3）_nH_2~＋（1≤n≤6）类型团簇离子，首次观测到n＜4的该类团簇离子的存在。用GAUSSIAN-94程序计算这种团簇离子的结构，找到一种稳定构型，并与文献报道的有关计算结果进行了比较和讨论．The ammonia clusters were studied using the technologies of the laser MPI MS and the molecular beam, and cluster ions (NH_3)_2H)2+ (1≤n≤6) wer measured obvinously. The first evidence of existence of the cluster ions with n <4 experimeny was given. We calculated the sthectures of the cluster ions using GAUSIAN-94 package, and found stable structures for both ion NH_5^+ and (NH_3)_2H^+. We also compared our computational results with the related results repoted in the literatures , and pointed that the sturctrue we found is the only stable structures of this kind of cluster ions.

关 键 词：团簇 多光子电离 结构 从头算 氨团簇 

分 类 号：O613.61[理学—无机化学]