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Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N; 2; O and dynamics for the N + NO ↔ O + N; 2; and N; 2; + O → 2N + O reactions

Koner, Debasish and San Vicente Veliz, Juan Carlos and Bemish, Raymond J. and Meuwly, Markus. (2020) Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N; 2; O and dynamics for the N + NO ↔ O + N; 2; and N; 2; + O → 2N + O reactions. Physical Chemistry Chemical Physics, 22 (33). pp. 18257-18260.

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Abstract

Accurate potential energy surfaces (PESs) have been determined for the 3A' and 3A'' states of N2O using electronic structure calculations at the multireference configuration interaction level with Davidson correction (MRCI+Q) and the augmented Dunning-type correlation consistent polarized triple zeta (aug-cc-pVTZ) basis set. More than 20 000 MRCI+Q/aug-cc-pVTZ energies are represented using a reproducing kernel Hilbert space (RKHS) scheme. The RKHS PESs successfully describe all reactant channels with high accuracy and all minima and transition states connecting them are determined. Quasiclassical trajectory (QCT) simulations are then used to determine reaction rates for N + NO and O + N2 collisions. Vibrational relaxation N2(ν = 1) → N2(ν = 0) and dissociation of N2 → 2N for O + N2 collisions are also investigated using QCT. The agreement between results obtained from the QCT simulations and from available experiments is favourable for reaction and vibrational relaxation rates, which provides a test for the accuracy of the PESs. The PESs can be used to calculate more detailed state-to-state observables relevant for applications to hypersonic reentry.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Koner, Debasish and San Vicente Veliz, Juan Carlos and Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:Royal Society of Chemistry
ISSN:1463-9076
e-ISSN:1463-9084
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
edoc DOI:
Last Modified:07 Sep 2020 09:09
Deposited On:07 Sep 2020 09:09

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