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利用分子间相互作用势模型对惰性气体原子在分子内所形成的化合物进行了研究，讨论了惰性气体原子Ｘ的平衡位置及体系的稳定性。Ｈｅ，Ｎｅ和Ａｒ原子的平衡位置在Ｃ＿６０笼的中心，而Ｋｒ和Ｘｅ原子则在Ｃ＿６０笼外比在其内部时体系更稳定。通过考察其附加原子半径大小，可以对附加原子与笼能否形成稳定的化合物提供预见性。
The compounds formed by intramolecular inert gas atoms were studied by using the molecular interaction potential model. The equilibrium position of the inert gas atom X and the stability of the system were discussed. The equilibrium positions of He, Ne and Ar atoms are in the center of the C_60 cage, whereas the Kr and Xe atoms are more stable outside the C_60 cage than when they are inside. By examining the size of their additional atomic radii, predictions can be made as to whether additional atoms can form stable compounds with the cage.