Projects per year
Description
Abstract
This dataset constitutes the electronic structure data that was fitted to obtain global reactive potential energy surfaces (PESs) for BornOppenheimer collisions of oxygen atoms with nitrogen molecules. In particular it contains data for the lowestenergy ³Α´ and ³A´´ PESs for the highenergy 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 stateaveraged complete active space selfconsistentfield calculations for 2280 geometries for the three lowest ³A´´ states and for 2298 geometries for the three lowest ³A´ states. The lowestenergy 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. FA95501010563.
This dataset constitutes the electronic structure data that was fitted to obtain global reactive potential energy surfaces (PESs) for BornOppenheimer collisions of oxygen atoms with nitrogen molecules. In particular it contains data for the lowestenergy ³Α´ and ³A´´ PESs for the highenergy 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 stateaveraged complete active space selfconsistentfield calculations for 2280 geometries for the three lowest ³A´´ states and for 2298 geometries for the three lowest ³A´ states. The lowestenergy 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. FA95501010563.
Date made available  2020 

Publisher  Data Repository for the University of Minnesota 
Date of data production  2014  2015 
Projects
 1 Finished

Fundamental Processes in HighTemperature Hypersonic Flo
Candler, G. V., Schwartzentruber, T. E. & Truhlar, D. G.
9/30/10 → 9/30/16
Project: Research project
Research output
 2 Article

A quasiclassical trajectory study of the N_{2}(X ^{1}Σ) + O(^{3} P) → NO(X ^{2}Π) + N(^{4} S) reaction
Lin, W., MeanaPañeda, R., Varga, Z. & Truhlar, D. G., Jun 21 2016, In: Journal of Chemical Physics. 144, 23, 234314.Research output: Contribution to journal › Article › peerreview
Open Access20 Scopus citations 
Global triplet potential energy surfaces for the N_{2}(X ^{1}Σ) + O(^{3} P) → NO(X ^{2}Π) + N(^{4} S) reaction
Lin, W., Varga, Z., Song, G., Paukku, Y. & Truhlar, D. G., Jan 14 2016, In: Journal of Chemical Physics. 144, 2, 024309.Research output: Contribution to journal › Article › peerreview
38 Scopus citations