Abstract
Abstract Accurate potential energy curves are calculated for the ionic krypton dimer using a coupled cluster approach (RHF-RCCSD-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.
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