Net electron capture in collisions of multiply charged projectiles with biologically relevant molecules

A model for the description of proton collisions from molecules composed of atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) was recently extended to treat collisions with multiply charged ions with a focus on net ionization. Here we complement the work by focusing on...

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Detalles Bibliográficos
Autores: Lüdde, Hans Jürgen, Jorge, Alba, Horbatsch, Marko, Kirchner, Tom
Tipo de recurso: artículo
Fecha de publicación:2020
País:España
Institución:Universidad Autónoma de Madrid
Repositorio:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglés
OAI Identifier:oai:repositorio.uam.es:10486/715753
Acceso en línea:http://hdl.handle.net/10486/715753
https://dx.doi.org/10.3390/ATOMS8030059
Access Level:acceso abierto
Palabra clave:Capture processes
ion-atom collisions
ion-molecule collisions
computational methods
Química
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spelling Net electron capture in collisions of multiply charged projectiles with biologically relevant moleculesLüdde, Hans JürgenJorge, AlbaHorbatsch, MarkoKirchner, TomCapture processesion-atom collisionsion-molecule collisionscomputational methodsQuímicaA model for the description of proton collisions from molecules composed of atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) was recently extended to treat collisions with multiply charged ions with a focus on net ionization. Here we complement the work by focusing on net capture. The ion-atom collisions are computed using the two-center basis generator method. The atomic net capture cross sections are then used to assemble two models for ion-molecule collisions: An independent atom model (IAM) based on the Bragg additivity rule (labeled IAM-AR), and also the so-called pixel-counting method (IAM-PCM) which introduces dependence on the orientation of the molecule during impact. The IAM-PCM leads to significantly reduced capture cross sections relative to IAM-AR at low energies, since it takes into account the overlap of effective atomic cross sectional areas. We compare our results with available experimental and other theoretical data focusing on water vapor (H2O), methane (CH4) and uracil (C4H4N2O2). For the water molecule target we also provide results from a classical-trajectory Monte Carlo approach that includes dynamical screening effects on projectile and target. For small molecules dominated by a many-electron atom, such as carbon in methane or oxygen in water, we find a saturation phenomenon for higher projectile charges (q = 3) and low energies, where the net capture cross section for the molecule is dominated by the net cross section for the many-electron atom, and the net capture cross section is not proportional to the total number of valence electronsThis research was funded by the Natural Sciences and Engineering Research Council of Canada (NSERC) under grants RGPIN-2017-05655 and RGPIN-2019-06305.MDPIDepartamento de QuímicaFacultad de Ciencias20202020-09-17research articlehttp://purl.org/coar/resource_type/c_2df8fbb1VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/715753https://dx.doi.org/10.3390/ATOMS8030059reponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/7157532026-06-23T12:46:27Z
dc.title.none.fl_str_mv Net electron capture in collisions of multiply charged projectiles with biologically relevant molecules
title Net electron capture in collisions of multiply charged projectiles with biologically relevant molecules
spellingShingle Net electron capture in collisions of multiply charged projectiles with biologically relevant molecules
Lüdde, Hans Jürgen
Capture processes
ion-atom collisions
ion-molecule collisions
computational methods
Química
title_short Net electron capture in collisions of multiply charged projectiles with biologically relevant molecules
title_full Net electron capture in collisions of multiply charged projectiles with biologically relevant molecules
title_fullStr Net electron capture in collisions of multiply charged projectiles with biologically relevant molecules
title_full_unstemmed Net electron capture in collisions of multiply charged projectiles with biologically relevant molecules
title_sort Net electron capture in collisions of multiply charged projectiles with biologically relevant molecules
dc.creator.none.fl_str_mv Lüdde, Hans Jürgen
Jorge, Alba
Horbatsch, Marko
Kirchner, Tom
author Lüdde, Hans Jürgen
author_facet Lüdde, Hans Jürgen
Jorge, Alba
Horbatsch, Marko
Kirchner, Tom
author_role author
author2 Jorge, Alba
Horbatsch, Marko
Kirchner, Tom
author2_role author
author
author
dc.contributor.none.fl_str_mv Departamento de Química
Facultad de Ciencias
dc.subject.none.fl_str_mv Capture processes
ion-atom collisions
ion-molecule collisions
computational methods
Química
topic Capture processes
ion-atom collisions
ion-molecule collisions
computational methods
Química
description A model for the description of proton collisions from molecules composed of atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) was recently extended to treat collisions with multiply charged ions with a focus on net ionization. Here we complement the work by focusing on net capture. The ion-atom collisions are computed using the two-center basis generator method. The atomic net capture cross sections are then used to assemble two models for ion-molecule collisions: An independent atom model (IAM) based on the Bragg additivity rule (labeled IAM-AR), and also the so-called pixel-counting method (IAM-PCM) which introduces dependence on the orientation of the molecule during impact. The IAM-PCM leads to significantly reduced capture cross sections relative to IAM-AR at low energies, since it takes into account the overlap of effective atomic cross sectional areas. We compare our results with available experimental and other theoretical data focusing on water vapor (H2O), methane (CH4) and uracil (C4H4N2O2). For the water molecule target we also provide results from a classical-trajectory Monte Carlo approach that includes dynamical screening effects on projectile and target. For small molecules dominated by a many-electron atom, such as carbon in methane or oxygen in water, we find a saturation phenomenon for higher projectile charges (q = 3) and low energies, where the net capture cross section for the molecule is dominated by the net cross section for the many-electron atom, and the net capture cross section is not proportional to the total number of valence electrons
publishDate 2020
dc.date.none.fl_str_mv 2020
2020-09-17
dc.type.none.fl_str_mv research article
http://purl.org/coar/resource_type/c_2df8fbb1
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10486/715753
https://dx.doi.org/10.3390/ATOMS8030059
url http://hdl.handle.net/10486/715753
https://dx.doi.org/10.3390/ATOMS8030059
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution 4.0 International
http://creativecommons.org/licenses/by/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution 4.0 International
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:Biblos-e Archivo. Repositorio Institucional de la UAM
instname:Universidad Autónoma de Madrid
instname_str Universidad Autónoma de Madrid
reponame_str Biblos-e Archivo. Repositorio Institucional de la UAM
collection Biblos-e Archivo. Repositorio Institucional de la UAM
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.81155

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