Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-48895
Murdachaew, G; Mundy, C J; Schenter, G K; Laino, T; Hutter, J (2011). Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice. Journal of Physical Chemistry. A, 115(23):6046-6053.
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We have applied an efficient electronic structure approach, the semiempirical self-consistent polarization neglect of diatomic differential overlap (SCP-NDDO) method, previously parametrized to reproduce properties of water clusters by Chang, Schenter, and Garrett J. Chem. Phys. 2008, 128, 164111] and now implemented in the CP2K package, to model ambient liquid water at 300 K (both the bulk and the liquid-vapor interface) and cubic ice at 15 and 250 K The SCP-NDDO potential retains its transferability and good performance across the full range of conditions encountered in the clusters and the bulk phases of water. In particular, we obtain good results for the density, radial distribution functions, enthalpy of vaporization, self-diffusion coefficient, molecular dipole moment distribution, and hydrogen bond populations, in comparison to experimental measurements.
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|Item Type:||Journal Article, refereed, original work|
|Communities & Collections:||07 Faculty of Science > Department of Chemistry|
|Deposited On:||04 Aug 2011 06:57|
|Last Modified:||05 Jun 2014 13:49|
|Publisher:||American Chemical Society|
|Additional Information:||This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/jp110481m.|
|Other Identification Number:||ISI:000291338800037|
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