Abstract
The potential energy surface for the reaction of hydrogen atom with carbon dioxide is explored by using various quantum chemical methods including W1BD, CBS-QB3, G4, G3B3, CCSD(T), QCISD(T), CCSD, M06-2X, and BB1K.Transition state theory and a modified strong collision/RRKM model are employed to calculate the thermal rate coefficients for the reaction. The results of calculation show that the overall rate constant for the reaction H + CO2 are pressure-independent over the temperature range of 300 to 3500 K. By using the energies at the W1BD level, the non-Arrhenius expression k = 9.8T2.9exp(−74.8 kJ/mol/RT) L mol−1 s−1 was found for the reaction.
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