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Isotope Effect in D2O Negative Ion Formation in Electron Transfer Experiments

2023-06-15Artigo científico Acesso aberto
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dc.contributor.authorKumar, Sarvesh
dc.contributor.authorHoshino, Masamitsu
dc.contributor.authorKerkeni, Boutheïna
dc.contributor.authorGarcía, Gustavo
dc.contributor.authorLimão-Vieira, Paulo
dc.contributor.institutionDF – Departamento de Física
dc.contributor.institutionCeFITec – Centro de Física e Investigação Tecnológica
dc.contributor.pblACS - American Chemical Society
dc.date.accessioned2023-09-27T22:26:33Z
dc.date.available2023-09-27T22:26:33Z
dc.date.issued2023-06-15
dc.descriptionThis 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.
dc.description.abstractH2O/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.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent8
dc.format.extent2124542
dc.identifier.doi10.1021/acs.jpclett.3c00786
dc.identifier.issn1948-7185
dc.identifier.otherPURE: 72617910
dc.identifier.otherPURE UUID: f74c254c-8b11-4490-9d98-1fbf594a9d8a
dc.identifier.otherScopus: 85162921549
dc.identifier.otherWOS: 001010299900001
dc.identifier.otherPubMed: 37276433
dc.identifier.otherPubMedCentral: PMC10278136
dc.identifier.otherORCID: /0000-0003-2696-1152/work/151412038
dc.identifier.urihttp://hdl.handle.net/10362/158390
dc.identifier.urlhttps://www.scopus.com/pages/publications/85162921549
dc.language.isoeng
dc.peerreviewedyes
dc.relationFunding Information: info:eu-repo/grantAgreement/FCT/OE/PD%2FBD%2F142831%2F2018/PT
dc.relationinfo:eu-repo/grantAgreement/FCT/OE/COVID%2FBD%2F152673%2F2022/PT
dc.relationElectron transfer processes in biologically relevant molecules
dc.relationCentre of Physics and Technological Research
dc.relationApplied Molecular Biosciences Unit
dc.subjectGeneral Materials Science
dc.subjectPhysical and Theoretical Chemistry
dc.titleIsotope Effect in D2O Negative Ion Formation in Electron Transfer Experimentsen
dc.title.subtitleDO-D Bond Dissociation Energyen
dc.typejournal article
degois.publication.firstPage5362
degois.publication.issue23
degois.publication.lastPage5369
degois.publication.titleJournal of Physical Chemistry Letters
degois.publication.volume14
dspace.entity.typePublication
oaire.awardNumberCOVID/BD/152673/2022
oaire.awardNumberUIDB/00068/2020
oaire.awardNumberUIDB/04378/2020
oaire.awardTitleElectron transfer processes in biologically relevant molecules
oaire.awardTitleCentre of Physics and Technological Research
oaire.awardTitleApplied Molecular Biosciences Unit
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/OE/COVID%2FBD%2F152673%2F2022/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00068%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F04378%2F2020/PT
oaire.fundingStreamOE
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
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