The intermolecular potential energy surface(PES)for C3-Ar system in which the molecular C3 is at its equilibrium structure has been calculated by supramolecule method and CCSD(T) approach with a large basis set containing the bond function set 3s3p2d.
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- 采用超分子耦合簇理论CCSD(T)方法和由键函数3s3p2d组成的大基组；计算得到了范德华体系C3-Ar在C3分子处于线性平衡构型时的全程分子间势能面.
