English

Clarifying NH2 + O(3P) Reaction Dynamics: A Full-Dimensional MRCI, Machine-Learned PES Unravels High-Temperature Kinetics

Chemical Physics 2026-03-24 v3

Abstract

The NH2 + O reaction represents a critical oxidation pathway in ammonia and hydrazine combustion, yet significant discrepancies persist in reported kinetics. Here, we generate a full-dimensional ground-state potential energy surface (PES) for NH2O using high-level internally contracted multi-reference configuration interaction (ic-MRCI) calculations and the permutation invariant polynomial-neural network (PIP-NN) method. The PES encompasses all energetically accessible channels, including HNO + H, NH + OH, NO + H2, and HON + H. Quasi-classical trajectory calculations on this surface yield thermal rate coefficients and branching ratios over a wide temperature range, particularly extending into the high-temperature regime relevant to combustion. The results provide accurate first principles kinetic data essential for refining combustion models of nitrogen containing fuels.

Keywords

Cite

@article{arxiv.2601.01040,
  title  = {Clarifying NH2 + O(3P) Reaction Dynamics: A Full-Dimensional MRCI, Machine-Learned PES Unravels High-Temperature Kinetics},
  author = {Ying Xing and Weijie Hua and Junxiang Zuo},
  journal= {arXiv preprint arXiv:2601.01040},
  year   = {2026}
}