| 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,2003,20(2):271-274. |
| |
| 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 |
| |
| 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:200139) |
| |
| 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 |
| 文章编号： | 1000-0364(2003)02-0271-04 |
| 收稿时间： | 2002/12/24 |
| 修稿时间： | 2002年12月24 |
Ab initio study of structure and analytical potential energy function of He+2 cluster |
| |
| Abstract: | The stuctural parameters and potential energy curve of He2+ 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: | He2+ cluster Ab initio Analytical potential energy function Spectroscopic parameters |
| 本文献已被 维普 万方数据 等数据库收录！ |
| 点击此处可从《原子与分子物理学报》浏览原始摘要信息 |
| 点击此处可从《原子与分子物理学报》下载免费的PDF全文 |
|
