Modelling of Kr-n(+) clusters (n=2-20). I. Structures and energetics

Abstract

Accurate potential energy curves are calculated for the ionic krypton dimer using a coupled cluster approach (RHFRCCSD-T), relativistic effective core pseudopotential and an extended basis set. The spin-orbit coupling is included through a semi-empirical treatment. The spectroscopic constants for Kr-2(+) are in excellent agreement with the available experimental results. These ab initio results served for the construction of diatomics-in-molecules models describing the Kr-n(+) cluster ions (n = 3-20). Charge localization, energy and structures, as well as evaporation energies are addressed for a wide range of cluster size and compared to recent experimental and theoretical data. (C) 2003 Elsevier B.V. All rights reserved.