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中国物理学会期刊

GaH(D,T)分子基态结构与势能函数

CSTR: 32037.14.aps.58.5270

Structure and potential energy function of the ground state of GaH(D,T)

CSTR: 32037.14.aps.58.5270
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  • 采用量子力学从头计算方法,运用单双取代二次组态相互作用和单双(三)取代二次组态相互作用并考虑基组6-311++G(3df,3pd)计算优化了GaH(D,T)分子基态X1Σ+的结构和离解能.并采用最小二乘法拟合改进的Murrell-Sorbie函数得到了相应的势能函数.计算得到的光谱常数与实验光谱数据符合得很好.

     

    In this paper,the structure and dissociation energy of the ground state of GaH (D,T) is investigated by quantum mechanical ab initio method in the QCISD/6-311++G(3df,3pd) and QCISD(T)/6-311++G(3df,3pd) level. Based on the theory of atomic and molecular statics, the dissociation limit for the ground state (X1Σ+) of GaH (D,T) is derived. The potential energy curve and relevant optical constants of this state are obtained by least square fitting to the Murrell-Sorbie function. All calculation results are in good agreement with the experimental data.

     

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