A combining rule calculation of the ground state van der Waals potentials of the mercury rare-gas complexes.
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.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065, People's Republic of China.
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Sheng
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Li
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Tang