Projects per year
Description
Abstract
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.
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 available | 2020 |
|---|---|
| Publisher | Data Repository for the University of Minnesota |
| Date of data production | 2014 - 2015 |
Projects
- 1 Finished
-
Fundamental Processes in High-Temperature 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 N2(X 1Σ) + O(3 P) → NO(X 2Π) + N(4 S) reaction
Lin, W., Meana-Pañeda, R., Varga, Z. & Truhlar, D. G., Jun 21 2016, In: Journal of Chemical Physics. 144, 23, 234314.Research output: Contribution to journal › Article › peer-review
Open Access17 Scopus citations -
Global triplet potential energy surfaces for the N2(X 1Σ) + O(3 P) → NO(X 2Π) + 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 › peer-review
31 Scopus citations