Ab initio study of the equilibrium conformation of the ArCO+ ion

What is it about?

The equilibrium properties of the ArCOq ion have been investigated by ab initio calculations up to the CCSDT.raugcc- pVTZ level. The most stable conformation is a non-linear ArCOq 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 CCSDT.raug-cc-pVTZ level and 0.98 eV at the CBS-Q level in nice agreement with a recent experimental value of 1.00 eV wJ. Chem. Phys. 107 1997. 6667x. Additional ab initio calculations of the Ar2COq ion are also presented.

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