Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N2O and dynamics for the N + NO ↔ O + N2 and N2 + O → 2N + O reactions-Reference-Cited by-同舟云学术

Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N2O and dynamics for the N + NO ↔ O + N2 and N2 + O → 2N + O reactions

Published:2020 Issue:33 Volume:22 Page:18488-18498
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Koner Debasish¹²³⁴^ORCID,San Vicente Veliz Juan Carlos¹²³⁴^ORCID,Bemish Raymond J.⁵⁶⁷⁸^ORCID,Meuwly Markus¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. University of Basel

3. CH-4056 Basel

4. Switzerland

5. Air Force Research Laboratory

6. Space Vehicles Directorate

7. Kirtland AFB

8. USA

Abstract

Reproducing kernel-based potential energy surface based on MRCI+Q/aug-cc-pVTZ energies for the triplet states of N₂O and quasiclassical dynamical study for the reaction, dissociation and vibrational relaxation.

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02509G

Reference73 articles.

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