Coupled cluster study of structural properties of RgI and RgI− (Rg = He, Ne, Ar) weakly bound molecules

Abstract

Structural properties, spectroscopic constants and the interaction between rare-gas atom and open and closed-shell iodine atom of weakly bound van der Waals molecules have been studied in details using CCSD(T) method. The Lennard-Jones potential is used to study the interaction and spectroscopic constants of the neutral and anionic systems. The spectroscopic constants and the interacting force between the two atoms of RgI and RgI− (Rg = He, Ne and Ar) have been calculated using our method developed recently for the weakly bound molecule in Lennard-Jones potential. The results have been compared with the theoretical and experimental data wherever available. Most of the spectroscopic constants are first reported.