Abstract
The intermolecular interaction potentials of van der Waals Ar-N-2 complex have been studied by ab initio calculations using the single and double excitation coupled cluster [CCSD(T)] theory with perturbative triples correction. The full counterpoise method is applied to correct the basis set superposition error (BSSE). It is found that the T-shaped structure is the most stable conformation with the well depth D-e of 12.40 meV at the minimum distance R-m of 3.70 A. The calculated anisotropic values for U R-m, U R-0 and U D-e are 0.56 A, 0.54 A and 2.68 meV, respectively. Compared with those obtained by others, our calculated PES seems to be in better agreement with experiments.
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