Published in
American Institute of Physics, The Journal of Chemical Physics, 10(101), p. 9198
DOI: 10.1063/1.468048
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A first principles theoretical determination of the rate constant for the dissociation of singlet ketene
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Abstract
State‐of‐the‐art ab initio quantum chemical techniques have been employed in the determination of the reaction path and attendant energetics for the singlet dissociation of CH2CO. Variational RRKM calculations implementing these results provide first principles predictions for the dissociation kinetics which are in quantitative agreement with the corresponding experimental data.