Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 126, Issue 18, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2731788
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First quasiclassical trajectory calculations have been carried out for the C(P-3)+OH(X (2)Pi)-> CO(X (1)Sigma(+))+H(S-2) reaction using a recent ab initio potential energy surface for the ground electronic state, X (2)A('), 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) cm(3) s(-1) at 1 K down to 5.96x10(-11) cm(3) s(-1) at 500 K with a maximum value of 3.39x10(-10) cm(3) s(-1) obtained at 7 K. Cross sections and rate constants are found to be almost independent of the rovibrational state of OH. (C) 2007 American Institute of Physics.
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