Metastable configurations of Ar n + clusters

1. cooling due to monomer evaporation phase transitions phase transitions phase transitions Modelling of singly ionized rare-gas clustersDaniel Hrivňák, František Karlický,and René Kalus Department of Physics, University of Ostrava, Ostrava, Czech RepublicSupported by the Grant Agency of the Czech Republic (grant. no. 203/02/1204), the Ministry of Education, Youth, and Sports of the Czech Republic (grants no.FRVS 1122/2003 and IZEP173100003), and the French-Czech Scientific Exchange Cooperation Program Barrande Absorption spectra of Xen+ clusters Metastable configurations of Arn+ clusters Thermodynamics of Krn+ clusters Photoabsorption spectra of selected Xen+ clusters at zero temperature Temperatures of monomer evaporation from selected Krn+ clusters Numbers of isomers of small Arn+ clusters Reaction path for isomerization in Ar4+ Caloric curves for selected Krn+ clusters Photoabsorption spectra of selected Xen+ clusters at non-zero temperatures Temperature dependence of relative abundances of isomers for Ar4+, Ar5+and Ar6+ Trimer versus tetramer core switching in Kr13+ for selected temperatures Positions of the main bands in Xen+ photoabsorption spectra The diatomics-in-molecules (DIM) approach has proved very fruitful in a series of modellings of singly ionized rare-gas cluster cations (Nen+ - Xen+). Above, an overview is given concerning the results we obtained recently for argon, krypton, and xenon.All the calculations presented above were obtained using the DIM approach with the inclusion of the spin-orbit coupling (Cohen-Schneider) and with the most important three-body forces (induced dipole – induced dipole) also included. In the photoabsorption calculations an improved point-charge model was used to calculate transition dipole moments, within which polarization effects, damped properly at short distances, were taken into account. Accurate ab initio curves for the ground and the first three excited states of the rare-gas dimer cations (Paidarová and Gadéa) and semi-empirical pair potentials for Ar2 – Xe2 by Aziz et al. were used as diatomic inputs for the DIM modellings.