Modeling Quantum Kinetics in Ion Traps: State-changing Collisions for OH+(3Σ- ) Ions with He as a Buffer Gas

[EN]We present quantum scattering calculations for rotational state-changing cross sections and rates, up to about 50 K of ion translational temperatures, for the OH+ molecular ion in collision with He atoms as the buffer gas in the trap. The results are obtained both by using the correct spin-rotat...

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Autores: González Sánchez, Lola, Wester, Roland, Gianturco, Franco A.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2018
País:España
Institución:Universidad de Salamanca (USAL)
Repositorio:GREDOS. Repositorio Institucional de la Universidad de Salamanca
OAI Identifier:oai:gredos.usal.es:10366/146667
Acceso en línea:http://hdl.handle.net/10366/146667
Access Level:acceso abierto
Palabra clave:Collisionally inelatic rates
Inelastic collisions
Intermolecular potentials
Molecular dynamics in cold traps
Rotational relaxation times
Molecular Dynamics Simulation
Models, Molecular
2210 Química Física
modelos moleculares
simulación de dinámicas moleculares
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oai_identifier_str oai:gredos.usal.es:10366/146667
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repository_id_str
spelling Modeling Quantum Kinetics in Ion Traps: State-changing Collisions for OH+(3Σ- ) Ions with He as a Buffer GasGonzález Sánchez, LolaWester, RolandGianturco, Franco A.Collisionally inelatic ratesInelastic collisionsIntermolecular potentialsMolecular dynamics in cold trapsRotational relaxation timesMolecular Dynamics SimulationModels, Molecular2210 Química Físicamodelos molecularessimulación de dinámicas moleculares[EN]We present quantum scattering calculations for rotational state-changing cross sections and rates, up to about 50 K of ion translational temperatures, for the OH+ molecular ion in collision with He atoms as the buffer gas in the trap. The results are obtained both by using the correct spin-rotation coupling of angular momenta and also within a recoupling scheme that treats the molecular target as a pseudo-(1Σ+) state, and then compares our findings with similar data for the OH−(1Σ+) molecular partner under the same conditions. This comparison intends to link the cation behaviour to the one found earlier for the molecular anion. The full calculations including the spin-rotation angular momenta coupling effects have been recently reported (L. González-Sánchez and R. Wester and F.A. Gianturco, Mol.Phys.2018, DOI 10.1080/00268976.2018.1442597) with the aim of extracting specific propensity rules controlling the size of the cross sections. The present study is instead directed to modelling trap cooling dynamics by further obtaining the solutions of the corresponding kinetics equations under different trap schemes so that, using the presently computed rates can allow us to indicate specific optimal conditions for the experimental setup of the collisional rotational cooling in an ion trap for the system under study.Wiley-VCH Verlag202120212018info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10366/146667reponame:GREDOS. Repositorio Institucional de la Universidad de Salamancainstname:Universidad de Salamanca (USAL)InglésAttribution-NonCommercial-NoDerivatives 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:gredos.usal.es:10366/1466672026-06-07T06:28:51Z
dc.title.none.fl_str_mv Modeling Quantum Kinetics in Ion Traps: State-changing Collisions for OH+(3Σ- ) Ions with He as a Buffer Gas
title Modeling Quantum Kinetics in Ion Traps: State-changing Collisions for OH+(3Σ- ) Ions with He as a Buffer Gas
spellingShingle Modeling Quantum Kinetics in Ion Traps: State-changing Collisions for OH+(3Σ- ) Ions with He as a Buffer Gas
González Sánchez, Lola
Collisionally inelatic rates
Inelastic collisions
Intermolecular potentials
Molecular dynamics in cold traps
Rotational relaxation times
Molecular Dynamics Simulation
Models, Molecular
2210 Química Física
modelos moleculares
simulación de dinámicas moleculares
title_short Modeling Quantum Kinetics in Ion Traps: State-changing Collisions for OH+(3Σ- ) Ions with He as a Buffer Gas
title_full Modeling Quantum Kinetics in Ion Traps: State-changing Collisions for OH+(3Σ- ) Ions with He as a Buffer Gas
title_fullStr Modeling Quantum Kinetics in Ion Traps: State-changing Collisions for OH+(3Σ- ) Ions with He as a Buffer Gas
title_full_unstemmed Modeling Quantum Kinetics in Ion Traps: State-changing Collisions for OH+(3Σ- ) Ions with He as a Buffer Gas
title_sort Modeling Quantum Kinetics in Ion Traps: State-changing Collisions for OH+(3Σ- ) Ions with He as a Buffer Gas
dc.creator.none.fl_str_mv González Sánchez, Lola
Wester, Roland
Gianturco, Franco A.
author González Sánchez, Lola
author_facet González Sánchez, Lola
Wester, Roland
Gianturco, Franco A.
author_role author
author2 Wester, Roland
Gianturco, Franco A.
author2_role author
author
dc.subject.none.fl_str_mv Collisionally inelatic rates
Inelastic collisions
Intermolecular potentials
Molecular dynamics in cold traps
Rotational relaxation times
Molecular Dynamics Simulation
Models, Molecular
2210 Química Física
modelos moleculares
simulación de dinámicas moleculares
topic Collisionally inelatic rates
Inelastic collisions
Intermolecular potentials
Molecular dynamics in cold traps
Rotational relaxation times
Molecular Dynamics Simulation
Models, Molecular
2210 Química Física
modelos moleculares
simulación de dinámicas moleculares
description [EN]We present quantum scattering calculations for rotational state-changing cross sections and rates, up to about 50 K of ion translational temperatures, for the OH+ molecular ion in collision with He atoms as the buffer gas in the trap. The results are obtained both by using the correct spin-rotation coupling of angular momenta and also within a recoupling scheme that treats the molecular target as a pseudo-(1Σ+) state, and then compares our findings with similar data for the OH−(1Σ+) molecular partner under the same conditions. This comparison intends to link the cation behaviour to the one found earlier for the molecular anion. The full calculations including the spin-rotation angular momenta coupling effects have been recently reported (L. González-Sánchez and R. Wester and F.A. Gianturco, Mol.Phys.2018, DOI 10.1080/00268976.2018.1442597) with the aim of extracting specific propensity rules controlling the size of the cross sections. The present study is instead directed to modelling trap cooling dynamics by further obtaining the solutions of the corresponding kinetics equations under different trap schemes so that, using the presently computed rates can allow us to indicate specific optimal conditions for the experimental setup of the collisional rotational cooling in an ion trap for the system under study.
publishDate 2018
dc.date.none.fl_str_mv 2018
2021
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10366/146667
url http://hdl.handle.net/10366/146667
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.rights.none.fl_str_mv Attribution-NonCommercial-NoDerivatives 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Attribution-NonCommercial-NoDerivatives 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Wiley-VCH Verlag
publisher.none.fl_str_mv Wiley-VCH Verlag
dc.source.none.fl_str_mv reponame:GREDOS. Repositorio Institucional de la Universidad de Salamanca
instname:Universidad de Salamanca (USAL)
instname_str Universidad de Salamanca (USAL)
reponame_str GREDOS. Repositorio Institucional de la Universidad de Salamanca
collection GREDOS. Repositorio Institucional de la Universidad de Salamanca
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,301603

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