Photochemical processes induced by vibrational overtone excitations: dynamics simulations for cis-HONO, trans-HONO, HNO3, and HNO3-H2O

The Journal of Physical Chemistry. a
Y MillerR B Gerber

Abstract

Photochemical processes in HNO3, HNO3-H2O, and cis- and trans-HONO following overtone excitation of the OH stretching mode are studied by classical trajectory simulations. Initial conditions for the trajectories are sampled according to the initially prepared vibrational wave function. Semiempirical potential energy surfaces are used in "on-the-fly" simulations. Several tests indicate at least semiquantitative validity of the potential surfaces employed. A number of interesting new processes and intermediate species are found. The main results include the following: (1) In excitation of HNO3 to the fifth and sixth OH-stretch overtone, hopping of the H atom between the oxygen atoms is found to take place in nearly all trajectories, and can persist for many picoseconds. H-atom hopping events have a higher yield and a faster time scale than the photodissociation of HNO3 into OH and NO2. (2) A fraction of the trajectories for HNO3 show isomerization into HOONO, which in a few cases dissociates into HOO and NO. (3) For high overtone excitation of HONO, isomerization into the weakly bound species HOON is seen in all trajectories, in part of the events as an intermediate step on the way to dissociation into OH + NO. This process has n...Continue Reading

References

Mar 13, 2003·Environmental Science & Technology·A M Rivera-FigueroaB J Finlayson-Pitts
Dec 11, 2003·Chemical Reviews·D J DonaldsonVeronica Vaida
Jul 21, 2004·The Journal of Chemical Physics·Juliane L FryPaul O Wennberg
Jul 23, 2004·The Journal of Chemical Physics·Falk RichterHans-Dieter Meyer
Jul 23, 2004·The Journal of Chemical Physics·Falk RichterHans-Dieter Meyer
Sep 8, 2004·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·K J FeierabendV Vaida
Mar 3, 2005·The Journal of Chemical Physics·Roland SchanzPeter Hamm
Jul 21, 2006·The Journal of Physical Chemistry. B·Yong LiuJohn R Barker

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Citations

Sep 1, 2011·Journal of the American Chemical Society·Michaela Shmilovits-Ofir, R Benny Gerber
Nov 8, 2011·The Journal of Physical Chemistry. a·Juvenal Yosa, Markus Meuwly
Jan 12, 2012·The Journal of Physical Chemistry. a·Molly C Larsen, Veronica Vaida
Jan 4, 2013·The Journal of Physical Chemistry. a·Marat R TalipovSergey L Khursan
Jun 19, 2013·The Journal of Physical Chemistry. a·Dorit ShemeshR Benny Gerber
Nov 20, 2013·The Journal of Physical Chemistry. a·Hanna LignellSergey Nizkorodov
Jan 26, 2011·The Journal of Chemical Physics·Nuradhika HerathOleg S Vasyuntinskii
Jan 12, 2011·Annual Review of Physical Chemistry·Kenneth R Leopold
Apr 18, 2015·International Journal of Molecular Sciences·Lin ZhaoZi Yang
Jul 20, 2011·The Journal of Chemical Physics·Veronica Vaida
Apr 23, 2016·Faraday Discussions·W H BruneP O Wennberg
Jun 8, 2010·Physical Chemistry Chemical Physics : PCCP·Priyanka GuptaHenrik G Kjaergaard
Nov 28, 2013·Physical Chemistry Chemical Physics : PCCP·V Vaida, D J Donaldson
Oct 6, 2010·Physical Chemistry Chemical Physics : PCCP·Michaela Shmilovits-OfirR Benny Gerber
Jan 3, 2019·The Journal of Chemical Physics·Viktor SzalayMichael Rey
Oct 3, 2014·Physical Chemistry Chemical Physics : PCCP·Dorit ShemeshR Benny Gerber
Nov 28, 2017·Physical Chemistry Chemical Physics : PCCP·Jing XuR Benny Gerber
Jul 22, 2008·The Journal of Physical Chemistry. a·Kaito TakahashiVeronica Vaida
Sep 19, 2008·The Journal of Physical Chemistry. a·Meghan E DunnVeronica Vaida
Dec 17, 2008·The Journal of Physical Chemistry. a·Veronica Vaida
Jun 29, 2010·The Journal of Physical Chemistry. a·Mivsam YekutielHenrik G Kjaergaard
Jun 15, 2010·Environmental Science & Technology·D J DonaldsonVeronica Vaida
Jan 14, 2011·The Journal of Physical Chemistry. a·Israel BegashawSteven S Brown
Jun 16, 2017·The Journal of Physical Chemistry. a·Sebastian Brickel, Markus Meuwly
Apr 7, 2015·Chemical Reviews·Luc VereeckenMichael J Pilling
Jan 18, 2013·The Journal of Physical Chemistry. a·Adriana Olbert-MajkutJan Lundell
Jul 27, 2006·Journal of the American Chemical Society·Yifat Miller, R Benny Gerber

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