liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
Quantum-chemical and force-field investigations of ice Ih: Computation of proton-ordered structures and prediction of their lattice energies
Physical Chemistry, Arrhenius Laboratory, Stockholm University, SE-106 91 Stockholm, Sweden.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Physical Chemistry .ORCID iD: 0000-0002-5341-2637
2004 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, Vol. 108, no 40, 15856-15864 p.Article in journal (Refereed) Published
Abstract [en]

The different possible proton-ordered structures of ice Ih for an orthorombic unit cell with 8 water molecules were derived. The number of unique structures was found to be 16. The crystallographic coordinates of these are reported. The energetics of the different polymorphs were investigated by quantum-mechanical density-functional theory calculations and for comparison by molecular-mechanics analytical potential models. The polymorphs were found to be close in energy, i.e., within approximately 0.25 kcal/mol H2O, on the basis of the quantum-chemical DFT methods. At 277 K, the different energy levels are about evenly populated, but at a lower temperature, a transition to an ordered form is expected. This form was found to agree with the ice phase XI. The difference in lattice energies among the polymorphs was rationalized in terms of structural characteristics. The most important parameters to determine the lattice energies were found to be the distributions of water dimer H-bonded pair conformations, in an intricate manner.

Place, publisher, year, edition, pages
2004. Vol. 108, no 40, 15856-15864 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-45608DOI: 10.1021/jp048434uOAI: diva2:266504
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2015-03-09

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Ojamäe, Lars
By organisation
The Institute of TechnologyPhysical Chemistry
In the same journal
Journal of Physical Chemistry B
Engineering and Technology

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 65 hits
ReferencesLink to record
Permanent link

Direct link