Dipolar Correlations and the Dielectric Permittivity of Water

by: Manu Sharma, Raffaele Resta, Roberto Car

Physical Review Letters, Vol. 98, No. 24. (2007)

View FullText article

Scitation (AIP), APS Permanent Link, DOI

Reviews [Write a review of this article]

There are no reviews of this article

Find related articles from these CiteULike users

dchen

Find related articles with these CiteULike tags

2007, charge, correlation, focus, water

Abstract

The static dielectric properties of liquid and solid water are investigated within linear response theory in the context of ab initio molecular dynamics. Using maximally localized Wannier functions to treat the macroscopic polarization we formulate a first-principles, parameter-free, generalization of Kirkwood's phenomenological theory. Our calculated static permittivity is in good agreement with experiment. Two effects of the hydrogen bonds, i.e., a significant increase of the average local moment and a local alignment of the molecular dipoles, contribute in almost equal measure to the unusually large dielectric constant of water.

@article{citeulike:2753670, abstract = {The static dielectric properties of liquid and solid water are investigated within linear response theory in the context of ab\ initio molecular dynamics. Using maximally localized Wannier functions to treat the macroscopic polarization we formulate a first-principles, parameter-free, generalization of Kirkwood's phenomenological theory. Our calculated static permittivity is in good agreement with experiment. Two effects of the hydrogen bonds, i.e., a significant increase of the average local moment and a local alignment of the molecular dipoles, contribute in almost equal measure to the unusually large dielectric constant of water.}, author = {Sharma, Manu and Resta, Raffaele and Car, Roberto }, citeulike-article-id = {2753670}, doi = {10.1103/PhysRevLett.98.247401}, journal = {Physical Review Letters}, keywords = {2007, charge, correlation, focus, water}, number = {24}, posted-at = {2008-05-04 16:39:26}, priority = {2}, publisher = {APS}, title = {Dipolar Correlations and the Dielectric Permittivity of Water}, url = {http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal\&id=PRLTAO000098000024247401000001\&idtype=cvips\&gifs=yes}, volume = {98}, year = {2007} }

RIS record

TY - JOUR ID - citeulike:2753670 TI - Dipolar Correlations and the Dielectric Permittivity of Water JF - Physical Review Letters VL - 98 IS - 24 PB - APS N2 - The static dielectric properties of liquid and solid water are investigated within linear response theory in the context of ab initio molecular dynamics. Using maximally localized Wannier functions to treat the macroscopic polarization we formulate a first-principles, parameter-free, generalization of Kirkwood's phenomenological theory. Our calculated static permittivity is in good agreement with experiment. Two effects of the hydrogen bonds, i.e., a significant increase of the average local moment and a local alignment of the molecular dipoles, contribute in almost equal measure to the unusually large dielectric constant of water. KW - 2007 KW - charge KW - correlation KW - focus KW - water AU - Sharma, Manu AU - Resta, Raffaele AU - Car, Roberto PY - 2007/// UR - http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRLTAO000098000024247401000001&idtype=cvips&gifs=yes ER -

RIS BibTeX