Isotope effects in liquid water by infrared spectroscopy. II. Factor analysis of the temperature effect on H2O and D2O

The Journal of Chemical Physics
Pascal LaroucheCamille Chapados

Abstract

Some 500 infrared (IR) spectra of light and heavy waters were obtained between 29 and 93 degrees C in order to identify the species present in liquid water. Factor analysis of these gives two species for each type of water with their IR spectra and abundance curves. Using an orthogonalization procedure, we obtained the temperature factor limits of -22 and +118 degrees C (+/-5 degrees C) that we coined cold and hot factors, respectively. Within experimental error, these limits are the same for light and heavy waters. The spectra of the orthogonalized factors presented show a decrease of the OH (OD) stretch band integrated intensities of almost 36% from the cold to the hot factors. No "free" OH (OD) group is present or formed in the temperature ramp. This indicates that all water molecules in the bulk are made of an oxygen atom surrounded with four hydrogen atoms, two covalently bonded, and two hydrogen bonded. This is consistent with the previous study of mixtures of H(2)O and D(2)O [part I: J.-J. Max and C. Chapados, J. Chem. Phys. 116, 4626 (2002)]. To maintain the ordinary liquid within the limits of 0 and 100 degrees C at atmospheric pressure, a fraction of the cold and hot factors are necessary. With the spectra of the cold...Continue Reading

References

Jun 21, 2001·Journal of the American Chemical Society·F N KeutschR J Saykally
Jul 23, 2004·The Journal of Chemical Physics·Jean-Joseph Max, Camille Chapados
Jan 11, 2005·The Journal of Chemical Physics·Jean-Joseph Max, Camille Chapados
Sep 24, 2005·Proceedings of the National Academy of Sciences of the United States of America·Jared D SmithRichard J Saykally
Mar 29, 2007·The Journal of Physical Chemistry. a·Jean-Joseph Max, Camille Chapados
Apr 28, 2007·The Journal of Chemical Physics·Jean-Joseph Max, Camille Chapados
May 19, 2007·The Journal of Chemical Physics·Jean-Joseph MaxCamille Chapados
Sep 12, 1975·Science·H KannoC A Angell
Jul 25, 1980·Science·F H Stillinger
Sep 25, 2007·The Journal of Chemical Physics·Jean-Joseph Max, Camille Chapados
Jun 17, 2008·The Journal of Chemical Physics·Jean-Joseph Max, Camille Chapados
Feb 1, 2008·Journal of Chemical Theory and Computation·Steven Y Liem, Paul L A Popelier

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Citations

Oct 17, 2014·Physical Chemistry Chemical Physics : PCCP·Isabelle BergonziPascale Roy
May 3, 2011·The Journal of Chemical Physics·Jean-Joseph Max, Camille Chapados
Nov 18, 2009·The Journal of Chemical Physics·Jean-Joseph Max, Camille Chapados
Nov 3, 2010·The Journal of Chemical Physics·Jean-Joseph Max, Camille Chapados
Sep 16, 2015·Chemical Reviews·Mirosław Antoni CzarneckiYukihiro Ozaki
Sep 13, 2016·Journal of Chemical Theory and Computation·Tatsuya Joutsuka, Akihiro Morita
Nov 27, 2020·Nature Communications·Chun-Chieh YuYuki Nagata
Jun 7, 2014·The Journal of Physical Chemistry. a·Nicholas A ValleyGeraldine L Richmond
Jul 24, 2013·The Journal of Physical Chemistry. a·Patrick G BlowerGeraldine L Richmond
Jan 20, 2015·Inorganic Chemistry·Robert J WilcoxRoger Sommer
Nov 11, 2017·Chemical Reviews·Jacob W Smith, Richard J Saykally

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