Abstract
Overall thermal rate coefficients for the CH2CO + O (3P) ⟶ CH2 + CO2 reaction were estimated by combining the canonical variational theory with multidimensional small-curvature tunneling corrections (CVT/SCT) and multifaceted variable-reaction-coordinate transition state theory (VRC-TST) results. The energies, equilibrium geometries, and harmonic vibrational frequencies were calculated at M06-2X/aug-cc-pVTZ level of theory. Our thermal rate constants show excellent agreement with experimental data confirming the CH2 + CO2 as the most favorable channel. Fitted total thermal rate coefficients into a modified Arrhenius equation shows a temperature-dependent activation energy.
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