Abstract
Quantum chemical fully ab initio conformational calculations was performed for the weakly bound van der Waals N2…H2 and N2…He dimers in the framework of the supermolecule approach. The counterpoise-corrected interaction energies were computed through fourth order MBPT using basis sets constructed to give accurate values for the electric moments, polarizabilities and dispersion energy contributions. The best size-to-performance ratio basis set found in the present study, predicts the T-shaped structure to be the most stable configuration for N2…He, with a well depth Deof 2.68meV at a minimum distance Re of 3.44Å, in close agreement with calculations performed with larger basis sets. The relative stability of the configurations studied for N2…H2 were: collinear structure > parallel structure > T-shaped structures. The collinear structure represent the most stable configuration, with a De value of 8.35meV at a equilibrium distance Re of 7.60a0.
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