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Formation and Stabilization of Ground and Excited-State Singlet O-2 upon Recombination of P-3 Oxygen on Amorphous Solid Water

Pezzella, Marco and Koner, Debasish and Meuwly, Markus. (2020) Formation and Stabilization of Ground and Excited-State Singlet O-2 upon Recombination of P-3 Oxygen on Amorphous Solid Water. Journal of Physical Chemistry Letters, 11 (6). pp. 2171-2176.

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Official URL: https://edoc.unibas.ch/80563/

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Abstract

The recombination dynamics of P-3 oxygen atoms on cold amorphous solid water to form triplet and singlet molecular oxygen (O-2) is investigated under conditions representative of cold clouds. Reactive molecular dynamics simulations including Landau-Zener-based hopping to account for nonadiabatic transitions find that both ground-state (X-3 Sigma(-)(g)) O-2 and molecular oxygen in the two lowest singlet states (a(1)Delta(g) and b(1)Sigma(+)(g)) can be formed and the molecular species stabilize through vibrational relaxation. The relative populations of the species are approximately 1:1:1. These results also agree qualitatively with a kinetic model based on simplified wavepacket simulations. The presence and stabilization of higher electronic states of O-2 are expected to modify the chemical evolution of cold interstellar (T similar to 10-50 K) and warmer noctilucent (T similar to 100 K) clouds.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
e-ISSN:1948-7185
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:16 Mar 2021 10:55
Deposited On:16 Mar 2021 10:54

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