Abstract
A new potential energy surface for the Ar–N2O complex has been calculated using coupled-cluster singles and doubles calculations with a large basis set containing bond functions. A two-dimensional potential model was obtained by analytically fitting 315 points on the ab initio energy surface. The potential of the Ar–14N2O complex at an approximate T-shaped geometry, which has a global minimum of −216.449 cm−1 with R = 6.44a0 and θ = 88.13°, is reported. In addition, bound state energies up to J = 5 of the two isotopomeric, Ar–14N2O and Ar–15N2O, complexes were calculated. The calculated transition frequencies and spectroscopic constants are in good agreement with the experimentally observed results.
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