Isotope Effect in D2O Negative Ion Formation in Electron Transfer Experiments

Bibliographic Details
Main Author: Kumar, Sarvesh
Publication Date: 2023
Other Authors: Hoshino, Masamitsu, Kerkeni, Boutheïna, García, Gustavo, Limão-Vieira, Paulo
Format: Article
Language: eng
Source: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Download full: http://hdl.handle.net/10362/158390
Summary: 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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spelling 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:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2024-05-22T18:14:43Zoai:run.unl.pt:10362/158390Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-28T17:45:15.631249Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
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
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