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

0353956 - ÚFCH JH 2011 RIV GB eng J - Journal Article
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. E-ISSN 1463-9084
R&D Projects: GA AV ČR IAA401870702
Institutional research plan: CEZ:AV0Z40400503
Keywords : Monte Carlo Study * DFT study * water tetramer
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.454, year: 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.
Permanent Link: http://hdl.handle.net/11104/0193058