Electronic structure data for ³A' and A" N₂O

  • Donald G Truhlar (Creator)
  • Wei Lin (Creator)
  • Zoltan Varga (Creator)
  • Guoliang Song (Creator)
  • Yuliya Paukku (Creator)



This 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.

Funding information
Sponsorship: Air Force Office of Scientific Research (AFOSR) under MURI Grant No. FA9550-10-1-0563.
Date made available2020
PublisherData Repository for the University of Minnesota
Date of data production2014 - 2015

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