Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-3167
McGrath, M J; Siepmann, J I; Kuo, I F W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M (2006). Simulating fluid-phase equilibria of water from first principles. Journal of Physical Chemistry. A, 110(2):640-646.
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Efficient Monte Carlo algorithms and a mixed-basis set electronic structure program were used to compute from first principles the vapor-liquid coexistence curve of water. A water representation based on the Becke-Lee-Yang-Parr exchange and correlation functionals yields a saturated liquid density of 900kg/m(3) at 323 K and normal boiling and critical temperatures of 350 and 550 K, respectively. An analysis of the structural and electronic properties of the saturated liquid phase shows an increase of the asymmetry of the local hydrogen-bonded structure despite the persistence of a 4-fold coordination and decreases of the molecular dipole moment and of the spread of the lowest unoccupied molecular orbital with increasing temperature.
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|Item Type:||Journal Article, refereed, original work|
|Communities & Collections:||07 Faculty of Science > Department of Chemistry|
|Deposited On:||23 Mar 2009 18:41|
|Last Modified:||05 Jun 2014 13:51|
|Publisher:||American Chemical Society|
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