skip to main content

SciTech ConnectSciTech Connect

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

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