A comprehensive investigation of the roles of H₂O and NH₃ on the HO + NH₃ → NH₂ + H₂O reaction in the troposphere has been carried out by CCSD(T)-F12a/cc-pVDZ-F12//M06-2X/6-311+G(2d,2p) method, and the canonical variational transition state theory with small curvature tunneling correction. The results show that both H₂O and NH₃ catalyzed reactions prefer the single hydrogen atom transfers (HAT) pathways than the double HAT routes. Meanwhile, the catalytic effect of H₂O is more obvious as compared with NH₃ with its effective rate constant (k'_(WM)) larger by 2-5 orders of magnitude. However, within the temperature range of 213-320 K, the calculated value of k'_(WM) is smaller by 5-9 orders of magnitude than the corresponding rate constant of the naked reaction. This result is in agreement with H₂O catalyzed OH + CH₂CH₂, OH + CH₂O and OH + CH₂NH reactions, where water-assisted reaction cannot accelerate the reaction.

CCSD（T）-F12a / cc-pVDZ-F12 // M06对H ₂ O和NH ₃在对流层中HO + NH ₃ →NH ₂ + H ₂ O反应中的作用进行了全面研究-2X / 6-311 + G（2 d，2 p）方法，以及具有小曲率隧穿校正的规范变分过渡态理论。结果表明，H ₂ O和NH ₃催化的反应均比单HAT途径更倾向于单氢原子转移（HAT）途径。同时，H ₂ O的催化速率比NH ₃更为明显，其有效速率常数（k' _（WM） ）数量级的2-5订单大。但是，在213-320 K的温度范围内，k ' _（WM）的计算值比裸反应的相应速率常数小5-9个数量级。该结果与H ₂ O催化的OH + CH ₂ CH ₂，OH + CH ₂ O和OH + CH ₂ NH反应一致，其中水辅助反应不能促进反应。