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Thermal rate constants of the CH4 + O2 = CH3 + HO2 reaction were calculated from first principles using both the conventional transition state theory (TST) and canonical variational TST methods with correction from the explicit hindered rotation treatment. The CCSD(T)/aug-cc-pVTZ//BH&HLYP/aug-cc-pVDZ method was used to characterize the necessary potential energy surface along the minimum energy path. We found that the correction for hindered rotation treatment, as well as the re-crossing effects noticeably affect the rate constants of the title process. The calculated rate constants for both forward and reverse directions are expressed in the modified Arrhenius form as \(k_{\text{forward}}^{\text{CVT/HR}} = 2.157 \times 10^{ - 18} \times T^{2.412} \times \,\exp \,( - \frac{25812}{T})\) and \(k_{\text{reverse}}^{\text{CVT/HR}} = 1.375 \times 10^{ - 19} \times T^{2.183} \times \,{\kern 1pt} \exp \,\,(\frac{2032}{T})\) (cm3 molecule−1 s−1) for the temperature range of 300–2,500 K. Being in good agreement with literature data, the results provide solid basis information for the investigation of the entire alkane + O2 = alkyl radical + HO2 reaction class.

Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction