POLIR model of water

From SklogWiki
Jump to: navigation, search
Water icon.png This article is a 'stub' about water and/or ice. It has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add material to this article, remove the {{Stub-water}} template from this page.

POLIR is a polarizable, flexible and transferable potential for water. In addition to providing a good description of the usual structural and kinetic properties, POLIR correctly describes the vibrational frequencies, absolute infrared intensities, and HOH angle in clusters, liquid water, and ice, offering the possibility of a comprehensive classical theory of vibrational spectroscopy. The high degree of transferability suggests applications to solvation and to water that is confined, interfacial, and under the extreme conditions encountered in the geological and planetary sciences.

References

  1. Parminder K. Mankoo and Thomas Keyes "POLIR: Polarizable, flexible, transferable water potential optimized for IR spectroscopy", Journal of Chemical Physics 129 034504 (2008)