Počet záznamů: 1

Structural changes in the water tetramer. A combined Monte Carlo and DFT study

  1. 1.
    0353956 - UFCH-W 2011 RIV GB eng J - Článek v odborném periodiku
    Vítek, A. - Kalus, R. - Paidarová, Ivana
    Structural changes in the water tetramer. A combined Monte Carlo and DFT study.
    Physical Chemistry Chemical Physics. Roč. 12, č. 41 (2010), s. 13657-13666 ISSN 1463-9076
    Grant CEP: GA AV ČR IAA401870702
    Výzkumný záměr: CEZ:AV0Z40400503
    Klíčová slova: Monte Carlo Study * DFT study * water tetramer
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.454, rok: 2010

    The heat capacity curve of the water tetramer has been calculated at various levels of theory and over a broad range of temperatures, T = 50-200 K. Parallel-tempering and multiple-histogram Monte Carlo methods have been used and combined with the Density Functional Theory calculations of intra-cluster interactions via the Boltzmann-reweighting approach. It is demonstrated that such a combination can yield well converged thermodynamic data even for a modest number of sample configurations, which makes the methodology particularly appropriate for the inclusion of quantum chemistry calculations in Monte Carlo simulations. The B97-1 exchange-correlation functional has been used in the present work together with augmented correlation-consistent basis sets of atomic orbitals up to triple-zeta quality. A structural change has been detected in the water tetramer in the temperature range considered.
    Trvalý link: http://hdl.handle.net/11104/0193058