Photodissociation of ozone in the Hartley band: Potential energy surfaces, nonadiabatic couplings, and singlet/triplet branching ratio

The Journal of Chemical Physics
R Schinke, G C McBane

Abstract

The lowest five (1)A(') states of ozone, involved in the photodissociation with UV light, are analyzed on the basis of multireference configuration interaction electronic structure calculations with emphasis on the various avoided crossings in different regions of coordinate space. Global diabatic potential energy surfaces are constructed for the lowest four states termed X, A, B, and R. In addition, the off-diagonal potentials that couple the initially excited state B with states R and A are constructed to reflect results from additional electronic structure calculations, including the calculation of nonadiabatic coupling matrix elements. The A/X and A/R couplings are also considered, although in a less ambitious manner. The photodissociation dynamics are studied by means of trajectory surface hopping (TSH) calculations with the branching ratio between the singlet, O((1)D)+O(2)((1)Delta(g)), and triplet, O((3)P)+O(2)((3)Sigma(g) (-)), channels being the main focus. The semiclassical branching ratio agrees well with quantum mechanical results except for wavelengths close to the threshold of the singlet channel. The calculated O((1)D) quantum yield is approximately 0.90-0.95 across the main part of the Hartley band, in good agre...Continue Reading

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Citations

Nov 21, 2012·The Journal of Physical Chemistry. a·Steve Alexandre NdenguéRémy Jost
Mar 15, 2013·The Journal of Chemical Physics·G C McBaneR Schinke
Jul 20, 2011·The Journal of Chemical Physics·J A SchmidtR Schinke
Oct 19, 2010·The Journal of Chemical Physics·George C McBaneReinhard Schinke
Dec 16, 2011·The Journal of Chemical Physics·Christian Evenhuis, Todd J Martínez
Feb 4, 2012·The Journal of Chemical Physics·George C McBane, Reinhard Schinke
Jul 5, 2013·The Journal of Chemical Physics·Joseph M BeamesMarsha I Lester
Jun 24, 2014·The Journal of Chemical Physics·Mikhail RyazanovDaniel M Neumark
Apr 7, 2015·Chemical Reviews·Luc VereeckenMichael J Pilling
Jul 17, 2016·The Journal of Chemical Physics·Wei WeiSimon W North
Sep 27, 2012·The Journal of Physical Chemistry. a·Steve Alexandre NdenguéRémy Jost
Jun 6, 2012·The Journal of Physical Chemistry. a·Aleksandra P TrushinaAlexey V Baklanov
Jan 24, 2015·The Journal of Chemical Physics·Gautam SarmaSarantos Marinakis
Apr 8, 2017·Chemical Reviews·Gleb BaryshnikovHans Ågren
Apr 22, 2017·Angewandte Chemie·Stéphanie EssafiJeremy N Harvey
Oct 13, 2015·Physical Chemistry Chemical Physics : PCCP·David Picconi, Sergy Yu Grebenshchikov
Sep 13, 2011·Chemistry, an Asian Journal·I-Cheng ChenJim J Lin
Dec 16, 2019·The Journal of Chemical Physics·Carolyn E GunthardtSimon W North
Dec 15, 2010·Physical Chemistry Chemical Physics : PCCP·Huixian HanZhenyi Wen
Oct 23, 2017·The Journal of Chemical Physics·Zoltan VargaDonald G Truhlar
Aug 21, 2020·Proceedings of the National Academy of Sciences of the United States of America·Shanyu HanHua Guo
Nov 15, 2020·The Journal of Chemical Physics·E Geistfeld, T E Schwartzentruber
Apr 29, 2021·The Journal of Physical Chemistry. a·Fabrizio Esposito, Iole Armenise
Jun 1, 2010·The Journal of Physical Chemistry. a·Sergy Yu Grebenshchikov, Salman Rosenwaks

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