Intra-cluster transitions in small Arn+ cations

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, Ar-n(+), 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. (C) 2001 Elsevier Science B.V. All rights reserved.