Quantum mechanical and multichannel RRKM studies of the reaction N2O + O (3P)

Abstract

The reaction of N2O + O (3P) → products is studied theoretically at 1000–5000 K, in this research two structures are used for N2O: NNO (a) and N≡N–O (b). The detailed mechanism revealed for this time. The potential energy surface for this reaction has been investigated using CCSD (T) and CCSD (full) methods. The rate constants for feasible channels leading to five products were calculated by the multichannel-RRKM theory. The results show that at the temperatures higher than 2000 K, the dominant channel is O (3P) + N2O → 2NO, while N2O has structure (a) and at the temperatures lower than 2000 K; channel of O (3P) + N2O → N2 + O2 is more favorable, while N2O has structure (b).

Keywords

• Multichannel-RRKM
• Rate constants
• Dominant channel