Exact Quantum Reaction Probabilities for the Collinear O(3P) + H2 Reaction on an Ab Initio and Diatomics-in-Molecules Potential Surface

  • Joel M. Bowman
  • Ki Tung Lee


The reaction O(3P) + H2 → OH + H is of fundamental importance in the combustion of molecular hydrogen and hydrogen-containing fuels. Many experimental studies of the rate constant for this reaction have been made over a large temperature range. A review of the experimental work is given in reference 1. Recently, this reaction has received considerable theoretical attention. Two semi-empirical LEPS type potential energy surfaces have been constructed for this reaction.2,3 These have been used to determine transition state theory rate constants2 as well as rate constants from quasi-classical trajectory calculations.3 In the latter study, the quasi-classical rate constant for reaction of H2(v=1) was also calculated.3 Diatomics-in-molecules (DIM) potential surfaces for the O(3P) and O(1D) + H2 systems have also been reported4 and used in quasiclassical trajectory calculations.4 More recently, two Ab initio determinations of the O(3P) + H2 potential energy surfaces have been reported.5,6 A review of all of the O(3P) + H2 potential surfaces is given in reference 6. Quasiclassical trajectory calculations of the reaction cross sections and rate constants for H2 in the ground and first two excited vibrational states have been reported,7 using the potential reported in reference 5.


Potential Energy Surface Reaction Probability Excited Vibrational State Excited State Reaction Thermal Rate Constant 
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Copyright information

© Springer Science+Business Media New York 1981

Authors and Affiliations

  • Joel M. Bowman
    • 1
  • Ki Tung Lee
    • 1
  1. 1.Department of ChemistryIllinois Institute of TechnologyChicagoUSA

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