The absolute cross section of the reactive collision of P⁺(³P) with D2 : a combined theoretical and experimental study [Dataset]

contains the diractories EXP and THEO - directory EXP Contains the experimental raw data structured as follow: EIS: directory containing the data function of photon energy Ek: directory containing the data function of collision energy PCl3: directory containing the data related to the mass spectra a...

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Authors: Alonso de la Fuente, Jorge, Michielan, Matteo, Sanz Sanz, Cristina, Gómez Carrasco, Susana, Alcaraz, Christian, Thissen, Roland, Solem, Nicolas, Polásek, Miroslav, Ascenzi, Daniela, Zanchet, Alexandre
Format: conjunto de datos
Publication Date:2026
Country:España
Institution:Consejo Superior de Investigaciones Científicas (CSIC)
Repository:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/416081
Online Access:http://hdl.handle.net/10261/416081
https://doi.org/10.20350/digitalCSIC/17915
Access Level:Open access
Keyword:Ion guided beam
Reaction dynamics
Phosphorus chemistry
Absolute cross section
Ion chemistry
QCT
id ES_2efd2dec1cc0d1da8562c4c573a79300
oai_identifier_str oai:digital.csic.es:10261/416081
network_acronym_str ES
network_name_str España
repository_id_str
dc.title.none.fl_str_mv The absolute cross section of the reactive collision of P⁺(³P) with D2 : a combined theoretical and experimental study [Dataset]
title The absolute cross section of the reactive collision of P⁺(³P) with D2 : a combined theoretical and experimental study [Dataset]
spellingShingle The absolute cross section of the reactive collision of P⁺(³P) with D2 : a combined theoretical and experimental study [Dataset]
Alonso de la Fuente, Jorge
Ion guided beam
Reaction dynamics
Phosphorus chemistry
Absolute cross section
Ion chemistry
QCT
title_short The absolute cross section of the reactive collision of P⁺(³P) with D2 : a combined theoretical and experimental study [Dataset]
title_full The absolute cross section of the reactive collision of P⁺(³P) with D2 : a combined theoretical and experimental study [Dataset]
title_fullStr The absolute cross section of the reactive collision of P⁺(³P) with D2 : a combined theoretical and experimental study [Dataset]
title_full_unstemmed The absolute cross section of the reactive collision of P⁺(³P) with D2 : a combined theoretical and experimental study [Dataset]
title_sort The absolute cross section of the reactive collision of P⁺(³P) with D2 : a combined theoretical and experimental study [Dataset]
dc.creator.none.fl_str_mv Alonso de la Fuente, Jorge
Michielan, Matteo
Sanz Sanz, Cristina
Gómez Carrasco, Susana
Alcaraz, Christian
Thissen, Roland
Solem, Nicolas
Polásek, Miroslav
Ascenzi, Daniela
Zanchet, Alexandre
author Alonso de la Fuente, Jorge
author_facet Alonso de la Fuente, Jorge
Michielan, Matteo
Sanz Sanz, Cristina
Gómez Carrasco, Susana
Alcaraz, Christian
Thissen, Roland
Solem, Nicolas
Polásek, Miroslav
Ascenzi, Daniela
Zanchet, Alexandre
author_role author
author2 Michielan, Matteo
Sanz Sanz, Cristina
Gómez Carrasco, Susana
Alcaraz, Christian
Thissen, Roland
Solem, Nicolas
Polásek, Miroslav
Ascenzi, Daniela
Zanchet, Alexandre
author2_role author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (España)
Consejo Superior de Investigaciones Científicas (España)
Università degli Studi di Trento
Ministero dell'Università e della Ricerca
European Cooperation in Science and Technology
Alonso de la Fuente, Jorge [0000-0003-1150-5066]
Michielan, Matteo [0009-0008-1027-3033]
Sanz Sanz, Cristina [0000-0002-2713-5875]
Gómez Carrasco, Susana [0000-0002-6089-5147]
Alcaraz, Christian [0000-0002-6816-4664]
Thissen, Roland [0000-0003-0916-2594]
Solem, Nicolas [0000-0003-4758-1722]
Polásek, Miroslav [0000-0003-3753-4738]
Ascenzi, Daniela [0000-0001-5393-9554]
Zanchet, Alexandre [0000-0002-0471-5658]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Ion guided beam
Reaction dynamics
Phosphorus chemistry
Absolute cross section
Ion chemistry
QCT
topic Ion guided beam
Reaction dynamics
Phosphorus chemistry
Absolute cross section
Ion chemistry
QCT
description contains the diractories EXP and THEO - directory EXP Contains the experimental raw data structured as follow: EIS: directory containing the data function of photon energy Ek: directory containing the data function of collision energy PCl3: directory containing the data related to the mass spectra and photon energy scans procedure and procedure Cake: Igor executables used for the data analysis - directory THEO Contains the theoretical raw data structured as follow: the three directories contain the data of to QCT cross section associated to each PES 1Tap (1³A'), 1Tapp (1³A'') and (2³A'') Each PES directory contains the associated total cross section as function of collision energy considering D2 at 300K, as well as 7 subdirectories associated to each rotational level J0-J6. Each of these subdirectories contain the cross section specific to rotational level of D2. Cross sections are given in angstrom square and the collision energies are in eV.
publishDate 2026
dc.date.none.fl_str_mv 2026
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/dataset
http://purl.org/coar/resource_type/c_ddb1
format dataset
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/416081
https://doi.org/10.20350/digitalCSIC/17915
url http://hdl.handle.net/10261/416081
https://doi.org/10.20350/digitalCSIC/17915
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-122549NB-C21
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-122549NB-C22
PID2024-155352NB-C22
Alonso de la Fuente, Jorge; Michielan, Matteo; Sanz Sanz, Cristina; Gómez Carrasco, Susana; Alcaraz, Christian; Thissen, Roland; Solem, Nicolas; Polásek, Miroslav; Ascenzi, Daniela; Zanchet, Alexandre; 2026;The absolute cross section of the reactive collision of P⁺(³P) with D2 : a combined theoretical and experimental study; Physical Chemistry Chemical Physics(2026)
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv DIGITAL.CSIC
publisher.none.fl_str_mv DIGITAL.CSIC
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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spelling The absolute cross section of the reactive collision of P⁺(³P) with D2 : a combined theoretical and experimental study [Dataset]Alonso de la Fuente, JorgeMichielan, MatteoSanz Sanz, CristinaGómez Carrasco, SusanaAlcaraz, ChristianThissen, RolandSolem, NicolasPolásek, MiroslavAscenzi, DanielaZanchet, AlexandreIon guided beamReaction dynamicsPhosphorus chemistryAbsolute cross sectionIon chemistryQCTcontains the diractories EXP and THEO - directory EXP Contains the experimental raw data structured as follow: EIS: directory containing the data function of photon energy Ek: directory containing the data function of collision energy PCl3: directory containing the data related to the mass spectra and photon energy scans procedure and procedure Cake: Igor executables used for the data analysis - directory THEO Contains the theoretical raw data structured as follow: the three directories contain the data of to QCT cross section associated to each PES 1Tap (1³A'), 1Tapp (1³A'') and (2³A'') Each PES directory contains the associated total cross section as function of collision energy considering D2 at 300K, as well as 7 subdirectories associated to each rotational level J0-J6. Each of these subdirectories contain the cross section specific to rotational level of D2. Cross sections are given in angstrom square and the collision energies are in eV.In this work, we combine theoretical and experimental methods to study the P+ (3 P)+D2 → PD+ +D reaction. As a result, the absolute cross section as a function of collision energy is obtained. Experimentally, the cross section is measured using the guided ion beam technique (GIB), where P+ is produced by VUV photons at the SOLEIL synchrotron using PCl3 as a precursor. Theoretically, the cross section is calculated from first principles. The potential energy surfaces of the three electronic states correlating to the P+ (3P) are constructed by fitting MRCI points, and reaction dynamics is performed on each of them independently, hence neglecting couplings. The total cross section is then obtained from the weighted contribution of each considered electronic state. Here, the experimental and theoretical datasets employed to determine the overall reaction cross section are presented.We acknowledge SOLEIL for providing synchrotron radiation necessary for the experiments and we would like to thank L. Nahon for assistance in using the DESIRS beamline under proposal 20231311. The research leading to these results has received funding from MICINN (Spain) under grant PID2021-122549NB-C21, PID2021-122549NB-C22 and PID2024-155352NB-C22. We also acknowledge the computing time on HPC DRAGO (CSIC). The COST Action CA21101 (COSY) is also acknowledged for its support and facilitating collaborations. MM acknowledges the Department of Physics at the University of Trento for PhD scholarship funding, and the COST Action CA22133 (PLANETS) for the financial support while carrying out the experiments at the SOLEIL synchrotron. DA acknowledges financial support from MUR PRIN2020 project n. 2020AFB3FX "Astrochemistry beyond the second period elements". MP acknowledges the COST Action CA21126- Carbon molecular nanostructures in space (NanoSpace) for financial support while conducting the experiments at synchrotron SOLEIL.Peer reviewedDIGITAL.CSICMinisterio de Ciencia e Innovación (España)Consejo Superior de Investigaciones Científicas (España)Università degli Studi di TrentoMinistero dell'Università e della RicercaEuropean Cooperation in Science and TechnologyAlonso de la Fuente, Jorge [0000-0003-1150-5066]Michielan, Matteo [0009-0008-1027-3033]Sanz Sanz, Cristina [0000-0002-2713-5875]Gómez Carrasco, Susana [0000-0002-6089-5147]Alcaraz, Christian [0000-0002-6816-4664]Thissen, Roland [0000-0003-0916-2594]Solem, Nicolas [0000-0003-4758-1722]Polásek, Miroslav [0000-0003-3753-4738]Ascenzi, Daniela [0000-0001-5393-9554]Zanchet, Alexandre [0000-0002-0471-5658]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202620262026info:eu-repo/semantics/datasethttp://purl.org/coar/resource_type/c_ddb1http://hdl.handle.net/10261/416081https://doi.org/10.20350/digitalCSIC/17915reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-122549NB-C21info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-122549NB-C22PID2024-155352NB-C22Alonso de la Fuente, Jorge; Michielan, Matteo; Sanz Sanz, Cristina; Gómez Carrasco, Susana; Alcaraz, Christian; Thissen, Roland; Solem, Nicolas; Polásek, Miroslav; Ascenzi, Daniela; Zanchet, Alexandre; 2026;The absolute cross section of the reactive collision of P⁺(³P) with D2 : a combined theoretical and experimental study; Physical Chemistry Chemical Physics(2026)Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/4160812026-05-22T06:33:51Z
score 15.812429

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