Intra-cluster transitions in small Ar-n(+) cations

The diatomics-in-molecules method with inclusion of induced dipole-induced dipole non-additivities has been used to study equilibrium geometries and e lectronic structures of both stable and metastable isomers and transition c omplexes of small argon cluster cations, Ar-n(+), n = 3-6. Importance of di fferent isomers is discussed and estimates of activation barriers as well a s transition rates are given for intra-cluster transitions within the trans ition state approximation. (C) 2001 Elsevier Science B.V. All rights reserv ed.