General   | History   | Contacts   | Site Map   | Site Search   | Web Mail   | Internal Pages   |   English Czech

Grants

TOPIC: Development and Application of Quantum Chemical Methods

Structure and thermodynamics of moleucar clusters - structural changes in water clusters.

2007-2011

A401870702, Grant Agency of the Academy of Sciences of the Czech Republic (associated contractor - project leader is affiliated with another institution)

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.

    RNDr. PAIDAROVÁ Ivana, CSc.

    Department: Department of Theoretical Chemistry
    Phone: (+420) 26605 2077
    Fax: (+420) 286582307
    E-mail: ivana.paidarovaatjh-inst.cas.cz
    Room: 104


http://www.rvvi.cz/cep?ss=detail&n=0&h=IAA401870702


< Back >

General   | History   | Contacts   | Site Map   | Site Search   | Web Mail   | Internal Pages   |
Webdesign 2017 Hana Francová TOPlist

NAVRCHOLU.cz