Lin, WeiVarga, ZoltanSong, GuoliangPaukku, YuliyaTruhlar, Donald G2020-10-282020-10-282020-10-28https://hdl.handle.net/11299/216938This dataset constitutes the electronic structure data that was fitted to obtain global reactive potential energy surfaces (PESs) for Born-Oppenheimer collisions of oxygen atoms with nitrogen molecules. In particular it contains data for the lowest-energy ³Α´ and ³A´´ PESs for the high-energy reaction N₂(X ¹Σ) + O(³P) → NO(X ²Π) + N(⁴S); these potential energy surfaces can serve to generate forces for dynamics calculations. The data was obtained by multireference configuration interaction (MRCI) calculations that were improved by a dynamically scaled external correlation (DSEC) term. The MRCI calculations are based on wave functions obtained from state-averaged complete active space self-consistent-field calculations for 2280 geometries for the three lowest ³A´´ states and for 2298 geometries for the three lowest ³A´ states. The lowest-energy ³A´ and ³A´´ state at each of these geometries was then improved by applying the DSEC method to all MRCI points.Attribution 4.0 International (CC BY 4.0)aerospace simulationsatmospheric chemistryelectronic structure datapotential energy surfacesDatasethttps://doi.org/10.13020/c66z-2z26