Ab initio study of the equilibrium conformation of the ArCO+ ion Original Research Article

The equilibrium properties of the ArCO+ ion have been investigated by ab initio calculations up to the CCSD(T)/aug-cc-pVTZ level. The most stable conformation is a non-linear ArCO+ at all levels of computation. The charge and spin distribution are delocalized over the argon and carbon atoms. The calculated dissociation energy D0 is 0.94 eV at the CCSD(T)/aug-cc-pVTZ level and 0.98 eV at the CBS-Q level in nice agreement with a recent experimental value of 1.00 eV [J. Chem. Phys. 107 (1997) 6667]. Additional ab initio calculations of the Ar2CO+ ion are also presented.