Spectroscopic properties of I2–Rg (Rg = He, Ne, Ar) van der Waals complexes

The spectroscopic properties of I2–Rg (Rg = He, Ne, Ar) van der Waals complexes have been studied in detail using ab initio MP2 and CCSD(T) methods in conjunction with the correlation consistent quadruple-ζ quality basis sets. The dissociation energy and depth of the potential well have been calculated using potential method and supermolecular approach in order to remove the discrepancy among the existing theoretical and experimental values. Most of the spectroscopic properties are first reported and the rest agree very well with the theoretical and experimental values wherever available.