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Publication . Article . 2003

Quantum mechanical investigation of the O+H2→OH+H reaction

N. Balakrishnan;
Published: 01 Jul 2003 Journal: The Journal of Chemical Physics, volume 119, pages 195-199 (issn: 0021-9606, eissn: 1089-7690, Copyright policy )
Publisher: AIP Publishing
Abstract
We report quantum mechanical calculations of cross sections and rate coefficients for the O+H2→OH+H reaction using the chemically accurate potential energy surfaces of 3A′ and 3A″ geometry by Rogers et al. [J. Phys. Chem. A 104, 2308 (2000)]. Calculations were performed for total angular momentum quantum number J=0 and the J-shifting approximation was applied to obtain cumulative reaction probabilities, initial state selected reaction cross sections, and thermal rate coefficients. The reliability of the J-shifting approximation was tested by performing accurate calculations for selected values of nonzero J. We obtain thermal rate coefficients in good agreement with experimental data at temperatures lower than 500 K but our calculations predict rate coefficients that are smaller than the experimental values at higher temperatures.
Subjects by Vocabulary

Microsoft Academic Graph classification: Thermal Chain reaction Potential energy Quantum Chemistry Total angular momentum quantum number Atomic physics

Subjects

Physical and Theoretical Chemistry, General Physics and Astronomy

Related to Research communities
Energy Research
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