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He_2~+团簇结构和解析势能函数的从头计算研究
引用本文:杨传路,黄钰珺,张福增,张志红,徐强,龚玉兵,马秋明,任廷琦.He_2~+团簇结构和解析势能函数的从头计算研究[J].原子与分子物理学报,2003(2).
作者姓名:杨传路  黄钰珺  张福增  张志红  徐强  龚玉兵  马秋明  任廷琦
作者单位:烟台师范学院物理系 山东烟台264025 (杨传路,黄钰珺,张福增,张志红,徐强,龚玉兵,马秋明),烟台师范学院物理系 山东烟台264025(任廷琦)
基金项目:山东省高等学校省级中青年学术骨干项目 (批准号 :2 0 0 13 9)
摘    要:采用从头计算的耦合簇方法CCSD(T)和He原子Dunning’s相关调和基函数组对He+2 团簇的结构参数、势能曲线进行计算。利用Murrell Sorbie函数和最小二乘法拟合出了解析势能函数 ,并以此为基础计算出光谱常数。通过比较发现 :分子结构和光谱常数计算结果均与实验值符合良好 ,优于文献报道的结果。说明本文所得势能函数解析表达式准确反映了分子中原子间相互作用 ,可用于更广泛的研究

关 键 词:He+2团簇  从头计算  势能函数  光谱常数

Ab initio study of structure and analytical potential energy function of He_2~+ cluster
YANG Chuan lu,HUANG Yu jun,ZHANG Fu zheng,ZHANG Zhi hong XU Qiang,GONG Yu bing,MA Qiu ming,REN Ting qi.Ab initio study of structure and analytical potential energy function of He_2~+ cluster[J].Journal of Atomic and Molecular Physics,2003(2).
Authors:YANG Chuan lu  HUANG Yu jun  ZHANG Fu zheng  ZHANG Zhi hong XU Qiang  GONG Yu bing  MA Qiu ming  REN Ting qi
Abstract:The stuctural parameters and potential energy curve of He + 2 cluster has been computed by coupled cluster calculations, using both single and double substitutions include triple excitations non iteratively and Dunning's correlation consistent basis double, triple, quadruple, and quintuple zeta, respectively). By employing Murrell Sorbie function and least square fitting method, the analytical potential energy function is induced. Based on this, we calculate the spectroscopic parameters. Present calculation results are in excellent agreement with the experimental values and better than those of others in the literature. It shows that present analytical potential energy function accurately displays the interatomic interaction of He + 2 cluster, and can be used to other investigations.
Keywords:He  +  2 cluster  Ab initio  Analytical potential energy function  Spectroscopic parameters
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