| BH~n(n=0,+1)分子离子的从头计算和势能函数的研究 |
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| 引用本文： | 韩晓琴. BH~n(n=0,+1)分子离子的从头计算和势能函数的研究[J]. 商丘师范学院学报, 2012, 0(3): 51-55 |
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| 作者姓名： | 韩晓琴 |
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| 作者单位： | 商丘师范学院物理与电气信息学院 |
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| 基金项目： | 河南省教育厅自然科学研究计划资助项目(2010C140002);河南省基础与前沿技术研究计划资助项目(112300410025) |
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| 摘 要： | 基于Gaussian09程序包,选用单双取代的二次组态相互作用(QCISD)方法,配有多种基组,对BHn(n=0,+1)分子离子基态进行了几何优化,对BH和BH+分别选用6-311++G(3df,3pd)和6-311++G(df)基组,对其进行了频率计算和单点能扫描计算.用最小二乘法拟合得到了BHn(n=0,+1)分子离子基态的Murrell-Sorbie势能函数.与实验及理论结果比较表明,本文对BHn(n=0,+1)分子离子基态光谱常数(Be,αe,ωe,ωeχe)的计算结果达到了很高的精度.文章还首次给出BH+离子基态的势能函数及光谱参数(Be,αe,ωe,ωeχe)的理论数据,为BH+离子的进一步研究提供重要的参考.
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| 关 键 词： | BHn(n=0,+1)分子离子 结构 势能函数 |
The ab initio and potential energy function of the BH~n(n=0,+1) |
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| HAN Xiaoqin. The ab initio and potential energy function of the BH~n(n=0,+1)[J]. Journal of Shangqiu Teachers College, 2012, 0(3): 51-55 |
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| Authors: | HAN Xiaoqin |
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| Affiliation: | HAN Xiaoqin(School of Physics and Electrical Information,Shangqiu Normal University,Shangqiu 476000,China) |
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| Abstract: | Based on the Gaussian09 calculation software,QCISD method has been used to optimize the possible ground-state structures of BH molecule and BH+ molecule ion with the 6-311++G(3df,3pd) and 6-311++G(df) basis sets respectively.Frequency and single-point energy scan for BHn(n=0,+1) have been calculated.Spectral parameters(Be,αe,ωe,ωeχe) of the BHn(n=0,+1) ground state are obtained by least square fitting to the Murrell-Sorbie function,All calculation results are in good agreement with experimental data.In this work,spectral parameters(Be,αe,ωe,ωeχe) and force constants(f2,f3,f4) of BH+ for ground state are shown for the first time.This calculation may provide a good testing ground for investigation of BH+ later. |
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| Keywords: | BHn(n=0,+1)molecular ion structure potential energy function |
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