MgH分子特性和势能随外电场的变化规律

Change Law of MgH Molecular Characteristics and Potential Energy with External Electric Field

  • 摘要: 采用密度泛函B3P86方法,结合Dunning的相关一致五重基cc-PV5Z,设置不同外电场参数进行优化计算,获得MgH分子在不同外电场中的键长、偶极矩、振动频率和红外光谱强度等物理性质参数。在此基础上,采用能量高精度耦合簇CCSD(T)方法和相同的基组扫描计算单点能,获得不同外电场下的势能曲线。结果分析表明,物理性质参数和势能均随外电场的变化而变化,且外加反向电场时变化幅度更明显。考虑到外电场与分子的相互作用,本文引入偶极近似构建外电场中的势能函数模型,编制程序拟合对应的势能函数,得出拟合参数,进而计算临界离解电场参数,结果与数值计算和理论分析较一致,相对误差均在3%以内,说明构建的模型是合理可靠的。这为分析外电场中分子光谱、动力学特性和分子Stark效应冷却囚禁提供重要的理论和实验参考。

     

    Abstract: Adopting density functional method B3P86 and cc-PV5Z and setting different electric fields, the geometric structures of MgH molecule were optimized, and the bond lengths, dipole moments, vibration frequencies, IR intensities and other physical property parameters were obtained. Using the energy of high precision coupled cluster method CCSD(T) and the same basis set to scan single point energies, the potential energy curves of different external fields were gotten. The results show that the physical property parameters and potential energy values change with the external electric fields, especially at reverse direction electric fields. In order to get the critical dissociation electric parameters, the dipole approximation was adopted to construct potential energy function model, then the model was put to fit the corresponding potential energy curves of external electric fields. It is found that the fitted critical dissociation electric parameters are consistent with the numerical calculation values and theoretical analysis results, and the relative errors are less than 3%, so the constructed model is reliable and accurate. These will provide important theoretical and experimental reference for further studying the molecular spectroscopy, molecular dynamics and molecular cooling with Stark effect.

     

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