Literature DB >> 20001016

O+OH-->O(2)+H: A key reaction for interstellar chemistry. New theoretical results and comparison with experiment.

F Lique1, M Jorfi, P Honvault, P Halvick, S Y Lin, H Guo, D Q Xie, P J Dagdigian, J Kłos, M H Alexander.   

Abstract

We report extensive, fully quantum, time-independent (TID) calculations of cross sections at low collision energies and rate constants at low temperatures for the O+OH reaction, of key importance in the production of molecular oxygen in cold, dark, interstellar clouds and in the chemistry of the Earth's atmosphere. Our calculations are compared with TID calculations within the J-shifting approximation, with wave-packet calculations, and with quasiclassical trajectory calculations. The fully quantum TID calculations yield rate constants higher than those from the more approximate methods and are qualitatively consistent with a low-temperature extrapolation of earlier experimental values but not with the most recent experiments at the lowest temperatures.

Entities:  

Year:  2009        PMID: 20001016     DOI: 10.1063/1.3274226

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

1.  Quasi-Classical Trajectory Study of the CN + NH3 Reaction Based on a Global Potential Energy Surface.

Authors:  Joaquin Espinosa-Garcia; Cipriano Rangel; Moises Garcia-Chamorro; Jose C Corchado
Journal:  Molecules       Date:  2021-02-13       Impact factor: 4.411

2.  On the Angular Distribution of the H+Li2 Cross Sections: a Converged Time-Independent Quantum Scattering Study.

Authors:  Henrique Vieira Rivera Vila; Luiz Antônio Ribeiro; Luiz Guilherme Machado de Macedo; Ricardo Gargano
Journal:  Sci Rep       Date:  2018-01-18       Impact factor: 4.379

  2 in total

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