Intra-cluster transitions in small Ar+n cations Original Research Article

The diatomics-in-molecules method with inclusion of induced dipole–induced dipole non-additivities has been used to study equilibrium geometries and electronic structures of both stable and metastable isomers and transition complexes of small argon cluster cations, Arn+, n=3–6. Importance of different isomers is discussed and estimates of activation barriers as well as transition rates are given for intra-cluster transitions within the transition state approximation.