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Structural changes in the water tetramer. A combined Monte Carlo and DFT study
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SYSNO ASEP 0353956 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Structural changes in the water tetramer. A combined Monte Carlo and DFT study Author(s) Vítek, A. (CZ)
Kalus, R. (CZ)
Paidarová, Ivana (UFCH-W) RID, ORCIDSource Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 41 (2010), s. 13657-13666Number of pages 10 s. Language eng - English Country GB - United Kingdom Keywords Monte Carlo Study ; DFT study ; water tetramer Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA401870702 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000282972400033 DOI 10.1039/c0cp00217h Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2011
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