Abstract
The spectroscopy and dissociation of I2–Rg (Rg = Kr and Xe) van der Waals complexes have been studied in detail using MP2 and CCSD(T) methods in conjunction with the correlation-consistent triple-ζ and quadruple-ζ quality basis sets. The large-core Stuttgart–Dresden–Bonn (SDB) relativistic pseudopotential is used for all heavy elements. 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.
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