The diatomic dication SiC2+ in the gas phase

Autores
Pis Diez, Reinaldo; Alonso, Julio A.
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The diatomic dication SiC2+ in the gas phase is studied using the state-averaged version of the CASSCF method and the state-specific MRMP perturbation theory to recover dynamical correlation effects. Thirteen different electronic states of the dication were found and characterized, ten of them being metastable electronic states. The ground state is characterized by a 3Π electronic state. The leading configuration state functions are provided for each electronic state. For completeness, a similar study is presented both for SiC and for SiC+. The present results are in excellent agreement with results obtained by other authors. The adiabatic ionization energies of SiC+ to form SiC2+ are within a range from about 16 eV to about 19.5 eV. This finding indicates that a projectile, whose ionization energy lies within that range could be eventually used to produce the dication. Lifetimes and radiative transition dipole moments are also calculated and reported.
Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Alonso, Julio A.. Universidad de Valladolid; España. Donostia International Physics Center; España
Materia
Mrmp2
Sa-Cassf
Mrmp2
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/37819
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/37819
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The diatomic dication SiC2+ in the gas phasePis Diez, ReinaldoAlonso, Julio A.Mrmp2Sa-CassfMrmp2https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The diatomic dication SiC2+ in the gas phase is studied using the state-averaged version of the CASSCF method and the state-specific MRMP perturbation theory to recover dynamical correlation effects. Thirteen different electronic states of the dication were found and characterized, ten of them being metastable electronic states. The ground state is characterized by a 3Π electronic state. The leading configuration state functions are provided for each electronic state. For completeness, a similar study is presented both for SiC and for SiC+. The present results are in excellent agreement with results obtained by other authors. The adiabatic ionization energies of SiC+ to form SiC2+ are within a range from about 16 eV to about 19.5 eV. This finding indicates that a projectile, whose ionization energy lies within that range could be eventually used to produce the dication. Lifetimes and radiative transition dipole moments are also calculated and reported.Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Alonso, Julio A.. Universidad de Valladolid; España. Donostia International Physics Center; EspañaElsevier Science2015-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/37819Pis Diez, Reinaldo; Alonso, Julio A.; The diatomic dication SiC2+ in the gas phase; Elsevier Science; Chemical Physics; 455; 7-2015; 41-470301-0104CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0301010415001019info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemphys.2015.04.007info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:37:57Zoai:ri.conicet.gov.ar:11336/37819instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:37:57.388CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The diatomic dication SiC2+ in the gas phase
title The diatomic dication SiC2+ in the gas phase
spellingShingle The diatomic dication SiC2+ in the gas phase
Pis Diez, Reinaldo
Mrmp2
Sa-Cassf
Mrmp2
title_short The diatomic dication SiC2+ in the gas phase
title_full The diatomic dication SiC2+ in the gas phase
title_fullStr The diatomic dication SiC2+ in the gas phase
title_full_unstemmed The diatomic dication SiC2+ in the gas phase
title_sort The diatomic dication SiC2+ in the gas phase
dc.creator.none.fl_str_mv Pis Diez, Reinaldo
Alonso, Julio A.
author Pis Diez, Reinaldo
author_facet Pis Diez, Reinaldo
Alonso, Julio A.
author_role author
author2 Alonso, Julio A.
author2_role author
dc.subject.none.fl_str_mv Mrmp2
Sa-Cassf
Mrmp2
topic Mrmp2
Sa-Cassf
Mrmp2
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The diatomic dication SiC2+ in the gas phase is studied using the state-averaged version of the CASSCF method and the state-specific MRMP perturbation theory to recover dynamical correlation effects. Thirteen different electronic states of the dication were found and characterized, ten of them being metastable electronic states. The ground state is characterized by a 3Π electronic state. The leading configuration state functions are provided for each electronic state. For completeness, a similar study is presented both for SiC and for SiC+. The present results are in excellent agreement with results obtained by other authors. The adiabatic ionization energies of SiC+ to form SiC2+ are within a range from about 16 eV to about 19.5 eV. This finding indicates that a projectile, whose ionization energy lies within that range could be eventually used to produce the dication. Lifetimes and radiative transition dipole moments are also calculated and reported.
Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Alonso, Julio A.. Universidad de Valladolid; España. Donostia International Physics Center; España
description The diatomic dication SiC2+ in the gas phase is studied using the state-averaged version of the CASSCF method and the state-specific MRMP perturbation theory to recover dynamical correlation effects. Thirteen different electronic states of the dication were found and characterized, ten of them being metastable electronic states. The ground state is characterized by a 3Π electronic state. The leading configuration state functions are provided for each electronic state. For completeness, a similar study is presented both for SiC and for SiC+. The present results are in excellent agreement with results obtained by other authors. The adiabatic ionization energies of SiC+ to form SiC2+ are within a range from about 16 eV to about 19.5 eV. This finding indicates that a projectile, whose ionization energy lies within that range could be eventually used to produce the dication. Lifetimes and radiative transition dipole moments are also calculated and reported.
publishDate 2015
dc.date.none.fl_str_mv 2015-07
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/37819
Pis Diez, Reinaldo; Alonso, Julio A.; The diatomic dication SiC2+ in the gas phase; Elsevier Science; Chemical Physics; 455; 7-2015; 41-47
0301-0104
CONICET Digital
CONICET
url http://hdl.handle.net/11336/37819
identifier_str_mv Pis Diez, Reinaldo; Alonso, Julio A.; The diatomic dication SiC2+ in the gas phase; Elsevier Science; Chemical Physics; 455; 7-2015; 41-47
0301-0104
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0301010415001019
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemphys.2015.04.007
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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