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MRCI计算研究B2+分子的结构和解析势能函数
引用本文:杨传路,黄钰珺,张福增,张志红,徐强,龚玉兵,任廷琦.MRCI计算研究B2+分子的结构和解析势能函数[J].原子与分子物理学报,2004,21(2):315-320.
作者姓名:杨传路  黄钰珺  张福增  张志红  徐强  龚玉兵  任廷琦
作者单位:烟台师范学院物理与电子工程学院,烟台,264025
基金项目:山东省高等学校省级中青年学术骨干培养对象项目(批准号: 200139).
摘    要:采用从头计算的多参考组态CI方法(MRCI) 和B原子Dunnings相关调和基函数含扩散基的大基组aug-cc-pVQZ对B+2分子的基态和低激发态的势能曲线进行计算 .利用Huxley函数、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:Huxley 函数比MS函数的拟合方差更小,能更好地再现分子中原子间相互作用.采用两种函数所得解析势能函数与从头计算势能曲线间的误差RMS 均远小于化学精度4.184 kJ/mol的要求,表明所得解析势能函数很好地再现了这些态中原子间的相互作用情况,可用于更广泛的研究.

关 键 词:B2+分子  多参考组态CI方法  解析势能函数  光谱常数
文章编号:1000-0364(2004)02-0315-06
收稿时间:8/4/2003 12:00:00 AM

MRCI study of analytical potential energy function and spectroscopic parameters of B+2 molecule
YANG Chuan-lu,HUANG yu-jun,ZHANG Fu-zheng ZHANG Zhi-hong,XU Qiang,GONG Yu-bing,REN Ting-qi.MRCI study of analytical potential energy function and spectroscopic parameters of B+2 molecule[J].Journal of Atomic and Molecular Physics,2004,21(2):315-320.
Authors:YANG Chuan-lu  HUANG yu-jun  ZHANG Fu-zheng ZHANG Zhi-hong  XU Qiang  GONG Yu-bing  REN Ting-qi
Abstract:The potential energy curve for the ground state and low-lying excited state of B~ _2 molecule have been computed using MRCI method and Dunning's correlation consistent basis aug-cc-pVQZ. By employing Huxley and Murrell-Sorbie function as well as least square fitting method, the analytical potential energy functions of the states are induced. Based on this, we calculate the spectroscopic parameters. Present study shows that Huxley function is better than Murrell-Sorbie function and can re-display the interaction between atoms well. The RMS errors between the fitted results and ab initio values are too little in comparison with the chemical accuracy 4.184 kJ/mol. It shows that the present analytical potential energy functions are accurate, and can be used to more investigations.
Keywords:B~ _2 molecule  Multiconfiguration CI  Analytical potential energy function  Spectroscopic parameters  
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