Exact state-to-state quantum dynamics of the F + HD --> HF(v' = 2) + D reaction on model potential energy surfaces

The Journal of Chemical Physics
Dario De FazioJosep Maria Lucas

Abstract

In this paper, we present the results of a theoretical investigation on the dynamics of the title reaction at collision energies below 1.2 kcal/mol using rigorous quantum reactive scattering calculations. Vibrationally resolved integral and differential cross sections, as well as product rotational distributions, have been calculated using two electronically adiabatic potential energy surfaces, developed by us on the basis of semiempirical modifications of the entrance channel. In particular, we focus our attention on the role of the exothermicity and of the exit channel region of the interaction on the experimental observables. From the comparison between the theoretical results, insight about the main mechanisms governing the reaction is extracted, especially regarding the bimodal structure of the HF(v = 2) nascent rotational state distributions. A good overall agreement with molecular beam scattering experiments has been obtained.

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Citations

Mar 26, 2009·The Journal of Chemical Physics·M L González-MartínezJ Rubayo-Soneira
Nov 3, 2010·The Journal of Chemical Physics·L Bonnet, J Espinosa-García
Jul 5, 2013·The Journal of Chemical Physics·Mikhail B KrasilnikovOleg S Vasyutinskii
Mar 5, 2016·The Journal of Physical Chemistry. a·Debasish KonerAditya N Panda
Mar 24, 2016·The Journal of Physical Chemistry. a·Victor Manuel Freixas LemusLlinersy Uranga-Pina
Dec 24, 2009·Chemistry : a European Journal·Fredric M Menger, Rafik Karaman
Mar 4, 2011·Physical Chemistry Chemical Physics : PCCP·Manuel LaraMichel Costes
Dec 24, 2009·The Journal of Physical Chemistry. a·Kengo Nagashima, Kazuo Takatsuka
Dec 24, 2009·The Journal of Physical Chemistry. a·Desheng Wang, Aron Kuppermann
Sep 16, 2014·The Journal of Physical Chemistry. a·Hao FengHenry F Schaefer
May 8, 2014·The Journal of Physical Chemistry. a·Tomás González-LezanaPascal Honvault
Nov 10, 2015·The Journal of Physical Chemistry. a·Dequan YuZhigang Sun

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