Clarifying NH2 + O(3P) Reaction Dynamics: A Full-Dimensional MRCI, Machine-Learned PES Unravels High-Temperature Kinetics
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866917355176591360 |
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| author | Xing, Ying Hua, Weijie Zuo, Junxiang |
| author_facet | Xing, Ying Hua, Weijie Zuo, Junxiang |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_01040 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Clarifying NH2 + O(3P) Reaction Dynamics: A Full-Dimensional MRCI, Machine-Learned PES Unravels High-Temperature Kinetics Xing, Ying Hua, Weijie Zuo, Junxiang Chemical Physics 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. |
| title | Clarifying NH2 + O(3P) Reaction Dynamics: A Full-Dimensional MRCI, Machine-Learned PES Unravels High-Temperature Kinetics |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2601.01040 |