Exploring the Absorption Spectrum of Simulated Water from MHz to Infrared

The Journal of Physical Chemistry. a
Shane CarlsonRoland R Netz

Abstract

Absorption spectra of liquid water at 300 K are calculated from both classical and density functional theory molecular dynamics simulation data, which together span from 1 MHz to hundreds of THz, agreeing well with experimental data qualitatively and quantitatively over the entire range, including the IR modes, the microwave peak, and the intermediate THz bands. The spectra are decomposed into single-molecular and collective components, as well as into components due to molecular reorientations and changes in induced molecular dipole moments. These decompositions shed light on the motions underlying the librational and translational (hydrogen-bond stretching) bands at 20 and 5 THz, respectively; interactions between donor protons and acceptor lone pair electrons are shown to be important for the line shape in both librational and translational regimes, and in- and out-of-phase librational dimer modes are observed and explored.

References

Feb 5, 1996·Physical Review Letters·A Luzar, D Chandler
Sep 6, 2001·Proceedings of the National Academy of Sciences of the United States of America·F N Keutsch, R J Saykally
Aug 31, 2004·The Journal of Chemical Physics·Rafael RamírezDominik Marx
Sep 2, 2005·Proceedings of the National Academy of Sciences of the United States of America·J D EavesP L Geissler
Dec 31, 2005·Physical Review Letters·Manu SharmaRoberto Car
Jan 28, 2006·Science·Damien Laage, James T Hynes
Jan 11, 2007·The Journal of Chemical Physics·Giovanni BussiMichele Parrinello
Mar 3, 2007·Science·Robert BukowskiAd van der Avoird
Jun 20, 2007·Proceedings of the National Academy of Sciences of the United States of America·B AuerJ L Skinner
Jan 10, 2008·Proceedings of the National Academy of Sciences of the United States of America·D KraemerR J Dwayne Miller
Apr 25, 2008·The Journal of Chemical Physics·Takuma Yagasaki, Shinji Saito
Jun 17, 2008·The Journal of Chemical Physics·B M Auer, J L Skinner
Jun 23, 2010·Proceedings of the National Academy of Sciences of the United States of America·Matthias HeydenDominik Marx
Nov 9, 2010·The Journal of Chemical Physics·Ananya DebnathShiang-Tai Lin
Dec 16, 2011·The Journal of Chemical Physics·Miguel A González, José L F Abascal
Aug 15, 2014·The Journal of Physical Chemistry. a·M Sega, C Schröder
Aug 16, 2012·The Journal of Physical Chemistry Letters·Matthias HeydenDominik Marx
Oct 6, 2015·The Journal of Physical Chemistry. B·Hanchao LiuJoel M Bowman
Nov 19, 2015·Journal of Chemical Theory and Computation·Gregory R Medders, Francesco Paesani
Apr 10, 2016·The Journal of Chemical Physics·Michael J GillanAngelos Michaelides
Apr 26, 2016·The Journal of Physical Chemistry. B·Shelby C Straight, Francesco Paesani
May 6, 2016·Physical Chemistry Chemical Physics : PCCP·Ivan PopovYuri Feldman
Mar 16, 2017·The Journal of Physical Chemistry Letters·Ondrej Marsalek, Thomas E Markland
Jul 12, 2017·Physical Chemistry Chemical Physics : PCCP·Daniel C Elton
Aug 16, 2017·Accounts of Chemical Research·Sudip ChakrabortyPrabal K Maiti
Jul 2, 2018·The Journal of Chemical Physics·David SidlerPeter Hamm
Jan 3, 2019·The Journal of Chemical Physics·R SchulzR R Netz
Mar 7, 2020·Chemical Science·Marc RieraFrancesco Paesani

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Citations

Jun 25, 2021·The European Physical Journal. E, Soft Matter·T L Bubon, S M Perepelytsya
Sep 16, 2021·Physical Chemistry Chemical Physics : PCCP·Christoph HölzlDominik Marx

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