摘要
在单中心球模型近似下,选用类氟原子解析波函数,用变分法计算了H_7^(2-)团簇正八面中心结构与能量.结果表明,当中心氢原子核到顶角氢原子核之间的距离R=3.16 a_0时,体系能量有一极小值E=-4.153h_0(a_0=0.529177×10^(-10)m,h_0=27.2 eV),这表明H_7^(2-)团簇正八面中心体结构是稳定的结构,H_7^(2-)团簇是可能存在的.
The simple fluorine wave functions are chosen as the electronic wave functions of the H27- cluster with one center spherical model approximation. The energy curve of the body-centered regular octahedral structure of the H27-cluster is calculated by means of variational method. The result of the calculation shows that the cure has a minimal energy -4.153h0 at R=3.16α0. This means that the body-centered regular octahedral structure of the HZ7- cluster may exist stably.
出处
《四川大学学报(自然科学版)》
CAS
CSCD
北大核心
2010年第6期1378-1380,共3页
Journal of Sichuan University(Natural Science Edition)
基金
国家科技支撑计划重点项目(2007BAE13B00)
国家自然科学基金项目(10576020)
关键词
H27-团簇
单中心球模型近似
变分法
H27- cluster, one center spherical model approximation, variational method