Infrared signatures of HNO3 and NO3(-) at a model aqueous surface. A theoretical study

The Journal of Physical Chemistry. a
Roberto BiancoJames T Hynes

Abstract

The infrared signatures of nitric acid HNO3 and its conjugate anion NO3(-) at the surface of an aqueous layer are derived from electronic structure calculations at the HF/SBK+* level of theory on the HNO3 x (H2O)3 --> NO3(-) x H3O(+) x (H2O)2 model reaction system embedded in clusters comprising 33, 40, 45, and 50 classical, polarizable waters, mimicking various degrees of solvation [Bianco, R.; Wang, S.; Hynes, J. T. J. Phys. Chem. A 2007, 111, 11033]. The molecular level character of the various bands is discussed, and the solvation patterns are described in terms of hydrogen bonding and resulting polarization of the species' intramolecular bonds. Connection is made with assorted experimental results, including surface-sensitive Sum Frequency Generation spectroscopy of aqueous nitric acid solutions, infrared spectroscopy of amorphous thin films of nitric acid monohydrate (NAM) and dihydrate (NAD), and infrared and Raman spectroscopic results for bulk aqueous solutions of nitric acid and nitrate salts.

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Jul 21, 2006·The Journal of Physical Chemistry. B·Roberto BiancoJames T Hynes
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Oct 9, 2007·The Journal of Physical Chemistry. a·Roberto BiancoJames T Hynes
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Mar 21, 2008·The Journal of Physical Chemistry. a·Sai G RameshJames T Hynes
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Citations

Aug 29, 2012·Proceedings of the National Academy of Sciences of the United States of America·Elizabeth C Griffith, Veronica Vaida
Nov 20, 2012·Physical Chemistry Chemical Physics : PCCP·S G MoussaB J Finlayson-Pitts
Mar 10, 2017·The Journal of Physical Chemistry. a·Konnor K JonesMatthew J Nee
Sep 3, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Bo LiThomas C W Mak
Feb 28, 2020·Physical Chemistry Chemical Physics : PCCP·Fabrizio CreazzoMarie-Pierre Gaigeot
Jan 29, 2009·The Journal of Physical Chemistry. a·Shuzhi WangJames T Hynes
May 19, 2009·The Journal of Physical Chemistry. a·Daniel J GoebbertDaniel M Neumark
May 13, 2010·Journal of the American Chemical Society·Ling JiangKnut R Asmis
Sep 10, 2009·The Journal of Physical Chemistry. a·Jan ThøgersenSøren R Keiding
Dec 18, 2012·Journal of the American Chemical Society·Elizabeth C Griffith, Veronica Vaida
Jun 6, 2013·The Journal of Physical Chemistry Letters·S RiikonenR B Gerber
Feb 12, 2015·The Journal of Physical Chemistry. a·Guillaume MarcottePhilippe Parent
Sep 14, 2011·The Journal of Physical Chemistry. a·Shuichi SugawaraMasanori Tachikawa
Nov 8, 2012·The Journal of Physical Chemistry. a·Patrick MarchandPatrick Ayotte

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