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Effects of conical intersections on hyperfine quenching of hydroxyl OH in collision with an ultracold Sr atom

The effect of conical intersections (CIs) on electronic relaxation, transitions from excited states to ground states, is well studied, but their influence on hyperfine quenching in a reactant molecule is not known. Here, we report on ultracold collision dynamics of the hydroxyl free-radical OH with...

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Autores principales: Li, Ming, Kłos, Jacek, Petrov, Alexander, Li, Hui, Kotochigova, Svetlana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7445183/
https://www.ncbi.nlm.nih.gov/pubmed/32839529
http://dx.doi.org/10.1038/s41598-020-71068-w
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author Li, Ming
Kłos, Jacek
Petrov, Alexander
Li, Hui
Kotochigova, Svetlana
author_facet Li, Ming
Kłos, Jacek
Petrov, Alexander
Li, Hui
Kotochigova, Svetlana
author_sort Li, Ming
collection PubMed
description The effect of conical intersections (CIs) on electronic relaxation, transitions from excited states to ground states, is well studied, but their influence on hyperfine quenching in a reactant molecule is not known. Here, we report on ultracold collision dynamics of the hydroxyl free-radical OH with Sr atoms leading to quenching of OH hyperfine states. Our quantum-mechanical calculations of this process reveal that quenching is efficient due to anomalous molecular dynamics in the vicinity of the conical intersection at collinear geometry. We observe wide scattering resonance features in both elastic and inelastic rate coefficients at collision energies below [Formula: see text] . They are identified as either p- or d-wave shape resonances. We also describe the electronic potentials relevant for these non-reactive collisions, their diabatization procedure, as well as the non-adiabatic coupling between the diabatic potentials near the CIs.
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spelling pubmed-74451832020-08-26 Effects of conical intersections on hyperfine quenching of hydroxyl OH in collision with an ultracold Sr atom Li, Ming Kłos, Jacek Petrov, Alexander Li, Hui Kotochigova, Svetlana Sci Rep Article The effect of conical intersections (CIs) on electronic relaxation, transitions from excited states to ground states, is well studied, but their influence on hyperfine quenching in a reactant molecule is not known. Here, we report on ultracold collision dynamics of the hydroxyl free-radical OH with Sr atoms leading to quenching of OH hyperfine states. Our quantum-mechanical calculations of this process reveal that quenching is efficient due to anomalous molecular dynamics in the vicinity of the conical intersection at collinear geometry. We observe wide scattering resonance features in both elastic and inelastic rate coefficients at collision energies below [Formula: see text] . They are identified as either p- or d-wave shape resonances. We also describe the electronic potentials relevant for these non-reactive collisions, their diabatization procedure, as well as the non-adiabatic coupling between the diabatic potentials near the CIs. Nature Publishing Group UK 2020-08-24 /pmc/articles/PMC7445183/ /pubmed/32839529 http://dx.doi.org/10.1038/s41598-020-71068-w Text en © The Author(s) 2020 Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Li, Ming
Kłos, Jacek
Petrov, Alexander
Li, Hui
Kotochigova, Svetlana
Effects of conical intersections on hyperfine quenching of hydroxyl OH in collision with an ultracold Sr atom
title Effects of conical intersections on hyperfine quenching of hydroxyl OH in collision with an ultracold Sr atom
title_full Effects of conical intersections on hyperfine quenching of hydroxyl OH in collision with an ultracold Sr atom
title_fullStr Effects of conical intersections on hyperfine quenching of hydroxyl OH in collision with an ultracold Sr atom
title_full_unstemmed Effects of conical intersections on hyperfine quenching of hydroxyl OH in collision with an ultracold Sr atom
title_short Effects of conical intersections on hyperfine quenching of hydroxyl OH in collision with an ultracold Sr atom
title_sort effects of conical intersections on hyperfine quenching of hydroxyl oh in collision with an ultracold sr atom
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7445183/
https://www.ncbi.nlm.nih.gov/pubmed/32839529
http://dx.doi.org/10.1038/s41598-020-71068-w
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