A combining rule calculation of the ground state van der Waals potentials of the mercury rare-gas complexes.
A combining rule calculation of the ground state van der Waals potentials of the mercury rare-gas complexes.
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DOI：
10.1063/1.3126779
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发表时间：
2009-05
期刊：
影响因子：
--
通讯作者：
X. Sheng;P. Li;K. Tang
中科院分区：
文献类型：
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作者：
X. Sheng;P. Li;K. Tang
Hg-RG (RG = He,Ne,Ar,Kr,Xe) 系统的基态范德华势由 Tang-Toennies 势模型生成。该模型的参数是根据同核汞和稀有气体二聚体的电势并结合规则计算得出的。除汞-氦外，这些汞稀有气体复合物的预测光谱参数与现有实验值非常一致。在排斥井和势阱区域，预测的势能曲线与可用的实验混合势一致，但它们在势的长程部分有所不同。另一方面，当前势能在长程部分与从头计算 CCSD(T) 计算一致，但在短排斥区域存在一些差异。根据目前的理论，包括Hg-He在内的这五个体系的还原电位曲线几乎彼此相同。该还原电位曲线还可以在几个百分点内描述从头算 CCSD(T) 计算获得的五个还原电位。这些降低的电势具有比稀有气体二聚体更宽但比汞二聚体更窄的电势碗。
The ground state van der Waals potentials of the Hg-RG (RG = He,Ne,Ar,Kr,Xe) systems are generated by the Tang-Toennies potential model. The parameters of the model are calculated from the potentials of the homonuclear mercury and rare-gas dimers with combining rules. The predicted spectroscopic parameters for these mercury rare-gas complexes are in good agreement with available experimental values, except for Hg-He. In the repulsive and potential well regions, the predicted potential energy curves agree with the available experimental hybrid potentials, but they differ in the long range part of the potential. On the other hand, the present potentials are in agreement with the ab initio CCSD(T) calculations in the long range part of the potential, but there are some differences in the short repulsive regions. According to the present theory, the reduced potential curves of these five systems, including Hg-He, are almost identical to each other. This reduced potential curve can also describe, within a few percent, the five reduced potentials obtained from the ab initio CCSD(T) calculations. These reduced potentials have a potential bowl that is wider than that of the rare-gas dimers, but narrower than the mercury dimer.