Electronic structure data for ³A´ and ³A´´ N₂O

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https://doi.org/10.13020/c66z-2z26
https://hdl.handle.net/11299/216938

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Keywords

aerospace simulations

atmospheric chemistry

electronic structure data

potential energy surfaces

Collection period

2014
2015

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Title

Electronic structure data for ³A´ and ³A´´ N₂O

Published Date

2020-10-28

Authors

Lin, Wei

Varga, Zoltan

Song, Guoliang

Paukku, Yuliya

Truhlar, Donald G

Group

University of Minnesota Department of Chemistry

Author Contact

Truhlar, Donald G
truhlar@umn.edu

Type

Dataset

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.

Description

Referenced by

“Global Triplet Potential Energy Surfaces for the N₂(X ¹Σ) + O(³P) → NO(X ²Π) + N(⁴S) Reaction,” W. Lin, Z. Varga, G. Song, Y. Paukku, and D. G. Truhlar, Journal of Chemical Physics 144, 024309/1-11 (2016).
https://doi.org/10.1063/1.4938241
“A Quasiclassical Trajectory Study of the N₂(X ¹Σ) + O(³P) → NO(X ²Π) + N(⁴S) Reaction,” W. Lin, R. Meana-Pañeda, Z. Varga, and D. G. Truhlar, Journal of Chemical Physics 144, 234314/1-10 (2016).
https://doi.org/10.1063/1.4954042

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Attribution 4.0 International (CC BY 4.0)
https://creativecommons.org/licenses/by/4.0/

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Data Repository for U of M (DRUM)

Funding information

Air Force Office of Scientific Research (AFOSR) under MURI Grant No. FA9550-10-1-0563.

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Previously Published Citation

Suggested citation

Lin, Wei; Varga, Zoltan; Song, Guoliang; Paukku, Yuliya; Truhlar, Donald G. (2020). Electronic structure data for ³A´ and ³A´´ N₂O. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/c66z-2z26.

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