Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+

Autores
Scuseria, G.E.; Lee, T.J.; Saykally, R.J.; Schaefer III, H.F.
Año de publicación
1985
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Nitrogen 14 quadrupole coupling constants for H2CN+ and HCN are predicted via ab initio self-consistent-field and configuration interaction theory. Effects of electron correlation, basis set completeness, and geometrical structure on the predicted electric field gradients are analyzed. The quadrupole coupling constant obtained for H2CN+ is one order of magnitude less than in HCN, providing an explanation for the experimental fact that the fine structure of the microwave spectrum of H 2CN+ has not been resolved. This research also allows a reliable prediction of the nuclear quadrupole moment of 14N, namely Q(14N)=2.00×10-26 cm2. © 1986 American Institute of Physics.
Fil:Scuseria, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
The Journal of Chemical Physics 1985;84(1):5711-5714
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
paperaa:paper_00219606_v84_n1_p5711_Scuseria
Acceder
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oai_identifier_str paperaa:paper_00219606_v84_n1_p5711_Scuseria
network_acronym_str BDUBAFCEN
repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
spelling Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+Scuseria, G.E.Lee, T.J.Saykally, R.J.Schaefer III, H.F.Nitrogen 14 quadrupole coupling constants for H2CN+ and HCN are predicted via ab initio self-consistent-field and configuration interaction theory. Effects of electron correlation, basis set completeness, and geometrical structure on the predicted electric field gradients are analyzed. The quadrupole coupling constant obtained for H2CN+ is one order of magnitude less than in HCN, providing an explanation for the experimental fact that the fine structure of the microwave spectrum of H 2CN+ has not been resolved. This research also allows a reliable prediction of the nuclear quadrupole moment of 14N, namely Q(14N)=2.00×10-26 cm2. © 1986 American Institute of Physics.Fil:Scuseria, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.1985info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00219606_v84_n1_p5711_ScuseriaThe Journal of Chemical Physics 1985;84(1):5711-5714reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-09-29T13:42:52Zpaperaa:paper_00219606_v84_n1_p5711_ScuseriaInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-09-29 13:42:53.534Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
dc.title.none.fl_str_mv Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+
title Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+
spellingShingle Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+
Scuseria, G.E.
title_short Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+
title_full Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+
title_fullStr Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+
title_full_unstemmed Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+
title_sort Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+
dc.creator.none.fl_str_mv Scuseria, G.E.
Lee, T.J.
Saykally, R.J.
Schaefer III, H.F.
author Scuseria, G.E.
author_facet Scuseria, G.E.
Lee, T.J.
Saykally, R.J.
Schaefer III, H.F.
author_role author
author2 Lee, T.J.
Saykally, R.J.
Schaefer III, H.F.
author2_role author
author
author
dc.description.none.fl_txt_mv Nitrogen 14 quadrupole coupling constants for H2CN+ and HCN are predicted via ab initio self-consistent-field and configuration interaction theory. Effects of electron correlation, basis set completeness, and geometrical structure on the predicted electric field gradients are analyzed. The quadrupole coupling constant obtained for H2CN+ is one order of magnitude less than in HCN, providing an explanation for the experimental fact that the fine structure of the microwave spectrum of H 2CN+ has not been resolved. This research also allows a reliable prediction of the nuclear quadrupole moment of 14N, namely Q(14N)=2.00×10-26 cm2. © 1986 American Institute of Physics.
Fil:Scuseria, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
description Nitrogen 14 quadrupole coupling constants for H2CN+ and HCN are predicted via ab initio self-consistent-field and configuration interaction theory. Effects of electron correlation, basis set completeness, and geometrical structure on the predicted electric field gradients are analyzed. The quadrupole coupling constant obtained for H2CN+ is one order of magnitude less than in HCN, providing an explanation for the experimental fact that the fine structure of the microwave spectrum of H 2CN+ has not been resolved. This research also allows a reliable prediction of the nuclear quadrupole moment of 14N, namely Q(14N)=2.00×10-26 cm2. © 1986 American Institute of Physics.
publishDate 1985
dc.date.none.fl_str_mv 1985
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/20.500.12110/paper_00219606_v84_n1_p5711_Scuseria
url http://hdl.handle.net/20.500.12110/paper_00219606_v84_n1_p5711_Scuseria
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv The Journal of Chemical Physics 1985;84(1):5711-5714
reponame:Biblioteca Digital (UBA-FCEN)
instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN
reponame_str Biblioteca Digital (UBA-FCEN)
collection Biblioteca Digital (UBA-FCEN)
instname_str Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str UBA-FCEN
institution UBA-FCEN
repository.name.fl_str_mv Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv ana@bl.fcen.uba.ar
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score 13.070432

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