One-dimensional semiclassical transition state theory is applied to study the rate constants of the CH₃+CH₄${\text{CH}}_3+{\text{CH}}_4$ reaction and its hydrogen-substituted isotopic analogues. This requires calculation of vibrational frequencies at the reactant, product and transition states, and the anharmonic constants of the reaction coordinate at the transition state. The reactions studied have a hindered rotor vibration at the transition states, whose behaviour is approximated using two methods. The results show very good agreement to experimental and other theoretical results. The three reactions studied allow evaluation of both primary and secondary kinetic isotope effects in the title reaction.

一维半经典过渡态理论用于研究CH ₃ + CH ₄的速率常数${\text{CH}}_3+{\text{CH}}_4$反应及其氢取代的同位素类似物。这需要计算反应物，产物和过渡态的振动频率，以及过渡态的反应坐标的非谐常数。所研究的反应在过渡态时具有受阻的转子振动，其行为可使用两种方法来近似。结果表明与实验和其他理论结果非常吻合。研究的三个反应可以评估标题反应中的一级和二级动力学同位素效应。