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Title: Quantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: The reactions O + OH⇋O{sub 2} + H

Abstract

Quantum scattering calculations of the O({sup 3}P)+OH({sup 2}Π)⇌O{sub 2}({sup 3}Σ{sub g}{sup −})+H({sup 2}S) reactions are presented using the combined-hyperbolic-inverse-power-representation potential energy surface [A. J. C. Varandas, J. Chem. Phys. 138, 134117 (2013)], which employs a realistic, ab initio-based, description of both the valence and long-range interactions. The calculations have been performed with the ABC time-independent quantum reactive scattering computer program based on hyperspherical coordinates. The reactivity of both arrangements has been investigated, with particular attention paid to the effects of vibrational excitation. By using the J-shifting approximation, rate constants are also reported for both the title reactions.

Authors:
;  [1]
  1. Departamento de Química and Centro de Química, Universidade de Coimbra, 3004-535 Coimbra (Portugal)
Publication Date:
OSTI Identifier:
22415461
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; CHEMICAL REACTION KINETICS; EXCITATION; HYDROGEN; HYDROPEROXY RADICALS; INTERACTION RANGE; OXYGEN; POTENTIAL ENERGY; REACTIVITY; SURFACES; VALENCE

Citation Formats

Teixidor, Marc Moix, and Varandas, António J. C., E-mail: varandas@uc.pt. Quantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: The reactions O + OH⇋O{sub 2} + H. United States: N. p., 2015. Web. doi:10.1063/1.4905292.
Teixidor, Marc Moix, & Varandas, António J. C., E-mail: varandas@uc.pt. Quantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: The reactions O + OH⇋O{sub 2} + H. United States. doi:10.1063/1.4905292.
Teixidor, Marc Moix, and Varandas, António J. C., E-mail: varandas@uc.pt. Wed . "Quantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: The reactions O + OH⇋O{sub 2} + H". United States. doi:10.1063/1.4905292.
@article{osti_22415461,
title = {Quantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: The reactions O + OH⇋O{sub 2} + H},
author = {Teixidor, Marc Moix and Varandas, António J. C., E-mail: varandas@uc.pt},
abstractNote = {Quantum scattering calculations of the O({sup 3}P)+OH({sup 2}Π)⇌O{sub 2}({sup 3}Σ{sub g}{sup −})+H({sup 2}S) reactions are presented using the combined-hyperbolic-inverse-power-representation potential energy surface [A. J. C. Varandas, J. Chem. Phys. 138, 134117 (2013)], which employs a realistic, ab initio-based, description of both the valence and long-range interactions. The calculations have been performed with the ABC time-independent quantum reactive scattering computer program based on hyperspherical coordinates. The reactivity of both arrangements has been investigated, with particular attention paid to the effects of vibrational excitation. By using the J-shifting approximation, rate constants are also reported for both the title reactions.},
doi = {10.1063/1.4905292},
journal = {Journal of Chemical Physics},
number = 1,
volume = 142,
place = {United States},
year = {Wed Jan 07 00:00:00 EST 2015},
month = {Wed Jan 07 00:00:00 EST 2015}
}