State-to-state reaction probabilities for the H+O(2)(v,j) -> O+OH(v',j') reaction on three potential energy surfaces

Hankel, Marlies, Smith, Sean C. and Meijer, Anthony J. H. M. (2007) State-to-state reaction probabilities for the H+O(2)(v,j) -> O+OH(v',j') reaction on three potential energy surfaces. Journal of Chemical Physics, 127 6: 064316.1-064316.10. doi:10.1063/1.2762220

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Author Hankel, Marlies
Smith, Sean C.
Meijer, Anthony J. H. M.
Title State-to-state reaction probabilities for the H+O(2)(v,j) -> O+OH(v',j') reaction on three potential energy surfaces
Formatted title
State-to-state reaction probabilities for the H+O2(v,j)→O+OH(v′ ,j′) reaction on three potential energy surfaces
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 2007-08-14
Sub-type Article (original research)
DOI 10.1063/1.2762220
Open Access Status File (Publisher version)
Volume 127
Issue 6
Start page 064316.1
End page 064316.10
Total pages 10
Place of publication College Park, MD, U.S.A.
Publisher American Institute of Physics
Collection year 2008
Language eng
Subject 259999 Chemical Sciences not elsewhere classified
780103 Chemical sciences
Formatted abstract
We report state-to-state and total reaction probabilities for J=0 and total reaction probabilities for J=2 and 4 for the title reaction, both for ground-state and initially rovibrationally excited reactants. The results for three different potential energy surfaces are compared and contrasted. The potential energy surfaces employed are the DMBE IV surface by Pastrana et al. [J. Phys. Chem. 94, 8073 (1990)], the surface by Troe and Ushakov (TU) [J. Chem. Phys. 115, 3621 (2001)], and the new XXZLG ab initio surface by Xu et al. [J. Chem. Phys. 122, 244305 (2005)]. Our results show that the total reaction probabilities from both the TU and XXZLG surfaces are much smaller in magnitude for collision energies above 1.2 eV compared to the DMBE IV surface. The three surfaces also show different behavior with regards to the effect of initial state excitation. The reactivity is increased on the XXZLG and the TU surfaces and decreased on the DMBE IV surface. Vibrational and rotational product state distributions for the XXZLG and the DMBE IV surface show different behaviors for both types of distributions. Our results show that for energies above 1.25 eV the dynamics on the DMBE IV surface are not statistical. However, there is also evidence that the dynamics on the XXZLG surface are not purely statistical for energies above the onset of the first excited product vibrational state 𝑣′=1. The magnitude of the total reaction probability is decreased for J>0 for the DMBE IV and the XXZLG surfaces for ground-state reactants. However, for initially rovibrationally excited reactants, the total reaction probability does not decrease as expected for both surfaces. As a result the total cross section averaged over all Boltzmann accessible rotational states may well be larger than the cross section reported in the literature for j=1.
Keyword Physics, Atomic, Molecular & Chemical
Angular-momentum J-greater-than-0
Quantum-mechanical Calculations
H/mu+o-2 Addition-reactions
Pressure Rate Constants
Dependent Wave-packet
Chem. Chem. Phys.
Scattering Calculations
Combustion Reaction
H+o-2 Reaction
Ab initio calculations
Excited states
Ground states
Potential energy surfaces
Rotational-vibrational states
Vibrational states
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

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Created: Mon, 18 Feb 2008, 14:41:52 EST