H^＋13团簇的正二十面体中心结构与能量的理论计算  

THE THEORETICAL CALCULATION OF THE TOTAL ENERGY FOR THE ICOSAHEDRAL STRUCTURE OF H_(13)￣+_(13)

作　　者：苟清泉[1] 杨仕清[1] 

机构地区：[1]成都科技大学高温高压与原子分子科学研究所

出　　处：《原子与分子物理学报》1994年第1期7-13,共7页Journal of Atomic and Molecular Physics

摘　　要：本文利用单电子在两氢原子核间的电子瞬时共振形成单电子键的物理模型来划分通道，将改进的排列通运量子力学方法推广应用于的正二十面体中心结构与能量的理，论计算。结果发现，当中心与周围顶角间距Ｒ０＝２．００ａ０时，总能量有一极小值—６．７０４ｈ．ａ．ｕ，表明的正二十面体中心结构是稳定存在的，与实验一致。此外，Ｈ１３团簇电离时体积要发生膨胀，大约膨胀到原来的１．５倍。The channels are selected by employing the physical model which single electron instataneous resonance between two protons forms single-electron bond. The total energy for the icosahedrai structure of cluster is calculated by means of the modified arrangement channel quantum mechanics. The energy is the function of separation R between two muclei at the center and an apex of the icosahedral structure. The present result has a minimal energy -6. 704 a. u. at R=2. 00a0. This means that the cluster of may formed in an icosahedral structure with R=2.00a0. This is consistent with experiment. Moreover, The volume of H13 cluster will expand to 1. 5 times of original volume when H13 cluster ioniaes.

关 键 词：氢原子团簇 电离 结构 能量 金属氢 

分 类 号：O561.1[理学—原子与分子物理]