Exploration of the potential energy surfaces, prediction of atmospheric concentrations, and prediction of vibrational spectra for the HO2...(H2O)n (n = 1-2) hydrogen bonded complexes

The Journal of Physical Chemistry. a
Kristin S AlongiKarl N Kirschner

Abstract

The hydroperoxy radical (HO2) plays a critical role in Earth's atmospheric chemistry as a component of many important reactions. The self-reaction of hydroperoxy radicals in the gas phase is strongly affected by the presence of water vapor. In this work, we explore the potential energy surfaces of hydroperoxy radicals hydrogen bonded to one or two water molecules, and predict atmospheric concentrations and vibrational spectra of these complexes. We predict that when the HO2 concentration is on the order of 10(8) molecules x cm(-3) at 298 K, that the number of HO2...H2O complexes is on the order of 10(7) molecules x cm(-3) and the number of HO2...(H2O)2 complexes is on the order of 10(6) molecules x cm(-3). Using the computed abundance of HO2...H2O, we predict that, at 298 K, the bimolecular rate constant for HO2...H2O + HO2 is about 10 times that for HO2 + HO2.

References

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Citations

Oct 2, 2015·The Journal of Physical Chemistry. B·Luís P Viegas, António J C Varandas
Jul 20, 2011·The Journal of Chemical Physics·Veronica Vaida
Sep 6, 2012·The Journal of Physical Chemistry. a·Berhane TemelsoGeorge C Shields
Apr 12, 2012·The Journal of Physical Chemistry. a·Devon E HusarGeorge C Shields
Mar 30, 2012·The Journal of Physical Chemistry. a·Robert J BuszekJoseph S Francisco
Feb 3, 2012·The Journal of Physical Chemistry. a·Berhane TemelsoGeorge C Shields
Aug 22, 2014·The Journal of Physical Chemistry. a·Yu-Peng ZhuWei Huang
Apr 28, 2007·The Journal of Chemical Physics·Karl N KirschnerGeorge C Shields
Apr 27, 2019·Chemical Communications : Chem Comm·Qinghong XuChao Lu
Mar 10, 2018·Physical Chemistry Chemical Physics : PCCP·Tianlei ZhangZhuQing Wang
Sep 5, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Junyao LiLin Du
Apr 22, 2008·The Journal of Physical Chemistry. a·Gregory M HarttKarl N Kirschner
Dec 24, 2009·Journal of the American Chemical Society·Barbara KirchnerChristoph A Schalley
Oct 5, 2010·The Journal of Physical Chemistry. a·Robert M ShieldsGeorge C Shields
Dec 7, 2010·The Journal of Physical Chemistry. B·Y Indra NeelaG Narahari Sastry
Sep 17, 2021·The Journal of Physical Chemistry. a·Benjamin T BallGeorge C Shields
Dec 8, 2006·The Journal of Physical Chemistry. a·Marco A AllodiGeorge C Shields

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