Ab initio study of spectroscopic properties of RgCl (Rg=He, Ne, Ar, Kr) and their anions

Abstract

Spectroscopic properties of HeCl, NeCl, ArCl, KrCl and their anions HeCl−, NeCl−, ArCl− and KrCl− in their ground state have been studied in detail using ab initio MP2, CCSD and CCSD(T) methods. These neutral molecules and their anions are weakly bound and their spectroscopic constants have been estimated using a method developed recently for calculating the spectroscopic constants of weakly bound molecule in Lennard–Jones potential. The net attractive force and the distance at which the net attractive force is greatest, have been calculated to get the physical picture. Most of the spectroscopic constants are first predicted. The calculated equilibrium bond length, dissociation energy and harmonic frequency agree very well with the experimental and theoretical values wherever available.