An ab initio investigation on the ground electronic state of chlorine monoxide and its singly charged cation and anion

The MRCI method has been utilized to calculate the equilibrium structure of the ground electronic state for the ClO radical and its singly charged cation and anion, ClO(+) and ClO(-). The augmented correlation-consistent basis sets up through sextuple-zeta quality are used to derive equilibrium structural parameters, potential energy curves and spectroscopic constants of the systems. Two extrapolating schemes enable us to remove the basis set...