Isotope Effect in D2O Negative Ion Formation in Electron Transfer Experiments
Autor(a) principal: | |
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Data de Publicação: | 2023 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10362/158390 |
Resumo: | This work was also supported by the Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012). P.L.-V. also acknowledges his visiting professor position at Sophia University. The computations were enabled by resources provided by the Swedish National Infrastructure for Computing (SNIC) at Chalmers Centre for Computational Science and Engineering (C3SE) and partially funded by the Swedish Research Council through Grant Agreement 2020-05293. G.G. acknowledges partial financial support from the Spanish Ministerio de Ciencia e Innovación (Project PID2019-104727RB-C21), Ministerio de Universidades (Project PRX21/00340), and CSIC (Project LINKA20085). The work is part of COST Action CA18212 - Molecular Dynamics in the GAS phase (MD-GAS). Publisher Copyright: © 2023 The Authors. Published by American Chemical Society. |
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Isotope Effect in D2O Negative Ion Formation in Electron Transfer ExperimentsDO-D Bond Dissociation EnergyMaterials Science(all)Physical and Theoretical ChemistryThis work was also supported by the Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012). P.L.-V. also acknowledges his visiting professor position at Sophia University. The computations were enabled by resources provided by the Swedish National Infrastructure for Computing (SNIC) at Chalmers Centre for Computational Science and Engineering (C3SE) and partially funded by the Swedish Research Council through Grant Agreement 2020-05293. G.G. acknowledges partial financial support from the Spanish Ministerio de Ciencia e Innovación (Project PID2019-104727RB-C21), Ministerio de Universidades (Project PRX21/00340), and CSIC (Project LINKA20085). The work is part of COST Action CA18212 - Molecular Dynamics in the GAS phase (MD-GAS). Publisher Copyright: © 2023 The Authors. Published by American Chemical Society.H2O/D2O negative ion time-of-flight mass spectra from electron transfer processes at different collision energies with neutral potassium yield OH-/OD-, O-, and H-/D-. The branching ratios show a relevant energy dependence with an important isotope effect in D2O. Electronic state spectroscopy of water has been further investigated by recording potassium cation energy loss spectra in the forward scattering direction at an impact energy of 205 eV (lab frame), with quantum chemical calculations for the lowest-lying unoccupied molecular orbitals in the presence of a potassium atom supporting most of the experimental findings. The DO-D bond dissociation energy has been determined for the first time to be 5.41 ± 0.10 eV. The collision dynamics revealed the character of the singly excited (1b2-1) molecular orbital and doubly excited states in such K-H2O and K-D2O collisions.DF – Departamento de FísicaCeFITec – Centro de Física e Investigação TecnológicaRUNKumar, SarveshHoshino, MasamitsuKerkeni, BoutheïnaGarcía, GustavoLimão-Vieira, Paulo2023-09-27T22:26:33Z2023-06-152023-06-15T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article8application/pdfhttp://hdl.handle.net/10362/158390eng1948-7185PURE: 72617910https://doi.org/10.1021/acs.jpclett.3c00786info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-03-11T05:40:45Zoai:run.unl.pt:10362/158390Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:57:06.892682Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Isotope Effect in D2O Negative Ion Formation in Electron Transfer Experiments DO-D Bond Dissociation Energy |
title |
Isotope Effect in D2O Negative Ion Formation in Electron Transfer Experiments |
spellingShingle |
Isotope Effect in D2O Negative Ion Formation in Electron Transfer Experiments Kumar, Sarvesh Materials Science(all) Physical and Theoretical Chemistry |
title_short |
Isotope Effect in D2O Negative Ion Formation in Electron Transfer Experiments |
title_full |
Isotope Effect in D2O Negative Ion Formation in Electron Transfer Experiments |
title_fullStr |
Isotope Effect in D2O Negative Ion Formation in Electron Transfer Experiments |
title_full_unstemmed |
Isotope Effect in D2O Negative Ion Formation in Electron Transfer Experiments |
title_sort |
Isotope Effect in D2O Negative Ion Formation in Electron Transfer Experiments |
author |
Kumar, Sarvesh |
author_facet |
Kumar, Sarvesh Hoshino, Masamitsu Kerkeni, Boutheïna García, Gustavo Limão-Vieira, Paulo |
author_role |
author |
author2 |
Hoshino, Masamitsu Kerkeni, Boutheïna García, Gustavo Limão-Vieira, Paulo |
author2_role |
author author author author |
dc.contributor.none.fl_str_mv |
DF – Departamento de Física CeFITec – Centro de Física e Investigação Tecnológica RUN |
dc.contributor.author.fl_str_mv |
Kumar, Sarvesh Hoshino, Masamitsu Kerkeni, Boutheïna García, Gustavo Limão-Vieira, Paulo |
dc.subject.por.fl_str_mv |
Materials Science(all) Physical and Theoretical Chemistry |
topic |
Materials Science(all) Physical and Theoretical Chemistry |
description |
This work was also supported by the Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012). P.L.-V. also acknowledges his visiting professor position at Sophia University. The computations were enabled by resources provided by the Swedish National Infrastructure for Computing (SNIC) at Chalmers Centre for Computational Science and Engineering (C3SE) and partially funded by the Swedish Research Council through Grant Agreement 2020-05293. G.G. acknowledges partial financial support from the Spanish Ministerio de Ciencia e Innovación (Project PID2019-104727RB-C21), Ministerio de Universidades (Project PRX21/00340), and CSIC (Project LINKA20085). The work is part of COST Action CA18212 - Molecular Dynamics in the GAS phase (MD-GAS). Publisher Copyright: © 2023 The Authors. Published by American Chemical Society. |
publishDate |
2023 |
dc.date.none.fl_str_mv |
2023-09-27T22:26:33Z 2023-06-15 2023-06-15T00:00:00Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10362/158390 |
url |
http://hdl.handle.net/10362/158390 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
1948-7185 PURE: 72617910 https://doi.org/10.1021/acs.jpclett.3c00786 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
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8 application/pdf |
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reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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