Ab initio study for the intermolecular interaction potential surface of Ar-N2 complex
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- Zhu, J., Lu, YP., Chen, XR. et al. Eur. Phys. J. D (2005) 33: 43. doi:10.1140/epjd/e2005-00034-8
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The intermolecular interaction potentials of van der Waals Ar-N2 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 De of 12.40 meV at the minimum distance Rm of 3.70 Å. The calculated anisotropic values for ΔRm, ΔR0 and ΔDe are 0.56 Å, 0.54 Å and 2.68 meV, respectively. Compared with those obtained by others, our calculated PES seems to be in better agreement with experiments.