Structure and thermodynamics of moleucar clusters - structural changes in water clusters.
Grant Agency of the Academy of Sciences of the Czech Republic
Development and Application of Quantum Chemical Methods
Abstract: Main goal of this projet is a detail study of the water clusters structures and their dependence on the cluster size, temperature, and presence of impurities. Equilibrium configurations will be determined by use of recently fast developing evolutionary alghoritms employing both empirical and accurate ab initio interaction potentials. Canonical and microcanonical version of Monte Carlo (MC) method will be used to study temperature dependent phase changes in the clusters, quantum effects will be simulated by MC method combined with path integral MC method. Ab initio (SOPPA,CCSD,MCSCF) and density-functional linear response methods will be used to provide electric properties of interacting species, namely static and dynamic polarizabilities, with the aim to study the effects of impurities on the electrostatic behaviour of the clusters and to adjust semi-empirical potential energy surfaces at the asymptotic nuclear configurations.