How Many Water Molecules Does it Take to Dissociate HCl?

Chemistry : a European Journal
Alba Vargas-CaamalGabriel Merino

Abstract

The potential energy surfaces of the HCl(H2 O)n (n is the number of water molecules) clusters are systematically explored using density functional theory and high-level ab initio computations. On the basis of electronic energies, the number of water molecules needed for HCl dissociation is four as reported by some experimental groups. However, this number is five owing to the inclusion of entropic factors. Wiberg bond indices are calculated and analyzed, and the results provide a quadratic correlation and classification of clusters according to the nondissociated, partially dissociated, and fully dissociated character of the HCl bond. Our computations show that if temperature is not controlled during the experiment, the values obtained for the dipole moment (or for any measurable property) are susceptible to change, providing a different picture of the number of water molecules needed for HCl dissociation in a nanoscopic droplet.

References

Nov 10, 2001·Science·A Stace
Oct 5, 2002·Science·William H Robertson, Mark A Johnson
Jan 25, 2003·Science·William H RobertsonMark A Johnson
May 23, 2003·Angewandte Chemie·Andreas F Voegele, Klaus R Liedl
Dec 6, 2003·Science·Wolfgang Domcke, Andrzej L Sobolewski
Feb 24, 2004·Journal of Computational Chemistry·Martin Saunders
May 1, 2004·Science·Timothy S Zwier
Jul 23, 2004·The Journal of Chemical Physics·Srinivas OddeKwang S Kim
Jun 18, 2005·Science·Jeffrey M HeadrickKenneth D Jordan
Jan 28, 2006·The Journal of Chemical Physics·Stefan Grimme
Feb 24, 2006·Accounts of Chemical Research·Roberto Bianco, James T Hynes
Apr 13, 2006·Chemical Reviews·Thomas HuthwelkerThomas Peter
Jun 14, 2006·Proceedings of the National Academy of Sciences of the United States of America·V Faye McNeillMario J Molina
Aug 25, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Dominik Marx
Oct 6, 2007·The Journal of Physical Chemistry. a·Marco MasiaDominik Marx
Apr 2, 2009·The Journal of Physical Chemistry. a·Dmitry SkvortsovAndrey F Vilesov
Jul 2, 2010·The Journal of Physical Chemistry. a·Gina HincapiéAlbeiro Restrepo
Aug 6, 2010·The Journal of Physical Chemistry. a·Alexander M MorrisonGary E Douberly
Jan 12, 2011·Annual Review of Physical Chemistry·Kenneth R Leopold
Mar 1, 2011·Journal of the American Chemical Society·Harald ForbertDominik Marx
Apr 17, 2012·Journal of the American Chemical Society·Ali A HassanaliMichele Parrinello
Jun 27, 2012·Journal of the American Chemical Society·Yimin WangFrancesco Paesani
Nov 20, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Łukasz WalewskiDominik Marx
Jan 12, 2013·Journal of Molecular Modeling·Juan David GonzalezAlbeiro Restrepo
Feb 23, 2013·BMJ Case Reports·Peter Ng
Aug 2, 2013·The Journal of Chemical Physics·Nancy AcelasAlbeiro Restrepo
Oct 29, 2013·The Journal of Chemical Physics·Melanie LetznerMartina Havenith
Feb 25, 2014·The Journal of Physical Chemistry. a·John S ManciniHanna Reisler
Oct 7, 2014·Journal of Computational Chemistry·Rafael Grande-AztatziGabriel Merino
Nov 11, 2014·The Journal of Physical Chemistry. a·Julia ZischangAndrey F Vilesov
Feb 7, 2015·Physical Chemistry Chemical Physics : PCCP·John S Mancini, Joel M Bowman
Feb 14, 2015·Physical Review Letters·Nicholas GuggemosVitaly V Kresin
Jun 4, 2015·Journal of Computational Chemistry·Alonso Ramirez-ManzanaresGabriel Merino

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Citations

Aug 6, 2016·Physical Chemistry Chemical Physics : PCCP·Juan-Ramón Salazar-CanoJorge Garza
Nov 4, 2016·The Journal of Physical Chemistry Letters·Kristen ZuraskiHanna Reisler
Mar 3, 2017·Physical Chemistry Chemical Physics : PCCP·Manjusha Boda, G Naresh Patwari
Jun 22, 2017·Physical Chemistry Chemical Physics : PCCP·Fernando MurilloGabriel Merino
Mar 21, 2018·Physical Chemistry Chemical Physics : PCCP·Elizabeth FlorezAlbeiro Restrepo
Jul 26, 2018·Physical Chemistry Chemical Physics : PCCP·Juan Carlos CoaAlbeiro Restrepo
Jun 2, 2020·Physical Chemistry Chemical Physics : PCCP·Natalia Rojas-ValenciaAlbeiro Restrepo
Jun 13, 2019·Science Advances·Devendra ManiMartina Havenith
Aug 3, 2017·The Journal of Chemical Physics·Paola FarfánAlbeiro Restrepo
Dec 30, 2017·Physical Review Letters·Ricardo Pérez de Tudela, Dominik Marx
Jun 6, 2018·The Journal of Chemical Physics·Kristen ZuraskiHanna Reisler
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Carlos Emiliano Buelna-GarcíaJose Luis Cabellos
Jul 6, 2021·Physical Chemistry Chemical Physics : PCCP·Lina UribeAlbeiro Restrepo
Sep 13, 2019·The Journal of Physical Chemistry. a·Elizabeth G Christensen, Ryan P Steele
Sep 19, 2019·The Journal of Physical Chemistry. a·Nancy AcelasAlbeiro Restrepo
Oct 8, 2019·The Journal of Physical Chemistry. a·Caitlin G BresnahanRevati Kumar
Aug 31, 2021·The Journal of Physical Chemistry. a·Cameron MackieMartin Head-Gordon
Dec 1, 2021·Physical Chemistry Chemical Physics : PCCP·Alexander Zech, Martin Head-Gordon

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