Theoretical studies for structures and energetics of RgnN2O (RgHe, Ne, Ar) clusters

Minimum‐energy structures of the Rg2N2O (RgHe, Ne, Ar) clusters have been determined with ab initio MP2 optimization, whereas the minimum‐energy structures of the RgnN2O clusters with n = 3–7 have been obtained with the pairwise additive potentials. Interaction energies and nonadditive three‐body effects of the Rg2N2O ternary complex have been calculated using supermolecule method at MP4 and CCSD(T) levels. It was found from the calculations that there are two minima corresponding to one distorted tetrahedral structure and one planar structure for the ternary complex. The nonadditive three‐body effects were found to be small for Rg2N2O complexes. Our calculations also indicated that, for HenN2O and NenN2O clusters, the first six He and Ne atoms form the first solvation ring around the middle nitrogen of the N2O monomer, while for ArnN2O, the first five Ar atoms form the first solvation ring. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1839–1845, 2003

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