原子与分子物理学报2011，Vol.28Issue(6)：1016-1024,9.DOI:10.3969/j.issn.1000-0364.2011.06.007
Aln2±(n=0,1,2)分子离子势能函数和能级的研究
Study on potential energy functions and energy level of Aln2± (n=0 ,1 ,2)
摘要
Abstract
The potential energy functions and energy level of Al2n± (n = 0,1,2) have been analyzed by CCSD(T)/CC-PVQZ and QCISD(T)/CC-PVQZ. The results show that all of A12n (n = 0,±l,±2) can exist stably. The electronic states of their stable states are3 ∑g(Al2)、2∑g(Al2+),4∑g(Al2- ),3∑g(Al22-) and3 ∑g(Al22+) respectively. Among them, the potential energy curves of Al22+ are like a "volcano". The potential energy curves of Al22+ have been fitted with the seven-parameter Murell-Sorbie functions. It has been found that the fitting cures of the meta-stable ions Al22+ are well in accordance with its potential energy curve. The other potential curves are fitted with the four-parameter Murell-Sorbie functions. They are also well in accordance with their potential energy curves. At the same time, the effect of charge on the potential energy functions and energy levels have been discussed.关键词
耦合团簇理论/组态相互作用理论/分子离子/势能函数/能级Key words
coupled-cluster singles and doubles/configuration interaction/molecular ion/potential function/energy level分类
数理科学引用本文复制引用
李剑,谌晓洪,杜泉..Aln2±(n=0,1,2)分子离子势能函数和能级的研究[J].原子与分子物理学报,2011,28(6):1016-1024,9.基金项目
四川省重点科技项目(2009PGZ0237) （2009PGZ0237）
四川省教育厅重点项目(2005A195) （2005A195）
