Literature DB >> 17508804

Cross sections and rate constants for the C(3P)+OH(X 2Pi)-->CO(X 1Sigma+)+H(2S) reaction using a quasiclassical trajectory method.

Alexandre Zanchet1, Philippe Halvick, Jean-Claude Rayez, Béatrice Bussery-Honvault, Pascal Honvault.   

Abstract

First quasiclassical trajectory calculations have been carried out for the C(3P)+OH(X 2Pi)-->CO(X 1Sigma+)+H(2S) reaction using a recent ab initio potential energy surface for the ground electronic state, X 2A', of HCO/COH. Total and state-specific integral cross sections have been determined for a wide range of collision energies (0.001-1 eV). Then, thermal and state-specific rate constants have been calculated in the 1-500 K temperature range. The thermal rate constant varies from 1.78x10(-10) cm3 s-1 at 1 K down to 5.96x10(-11) cm3 s-1 at 500 K with a maximum value of 3.39x10(-10) cm3 s-1 obtained at 7 K. Cross sections and rate constants are found to be almost independent of the rovibrational state of OH.

Entities:  

Year:  2007        PMID: 17508804     DOI: 10.1063/1.2731788

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


  1 in total

1.  Effect of collision energy on the reaction mechanism of C((3)P) + OH(X(2) Π) → CO(X(1) Σ(+)) + H((2)S).

Authors:  Yanru Huang
Journal:  J Mol Model       Date:  2015-04-02       Impact factor: 1.810

  1 in total

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