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

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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 quadrupol...

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Autores principales: Scuseria, G.E., Lee, T.J., Saykally, R.J., Schaefer III, H.F.
Formato: Artículo publishedVersion
Lenguaje:Inglés
Publicado: 1985
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v84_n1_p5711_Scuseria
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paperaa:paper_00219606_v84_n1_p5711_Scuseria2023-06-12T16:43:34Z Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+ The Journal of Chemical Physics 1985;84(1):5711-5714 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. 1985 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v84_n1_p5711_Scuseria
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language Inglés
orig_language_str_mv eng
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.
format Artículo
Artículo
publishedVersion
author Scuseria, G.E.
Lee, T.J.
Saykally, R.J.
Schaefer III, H.F.
spellingShingle Scuseria, G.E.
Lee, T.J.
Saykally, R.J.
Schaefer III, H.F.
Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+
author_facet Scuseria, G.E.
Lee, T.J.
Saykally, R.J.
Schaefer III, H.F.
author_sort Scuseria, G.E.
title Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+
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+
publishDate 1985
url http://hdl.handle.net/20.500.12110/paper_00219606_v84_n1_p5711_Scuseria
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AT leetj nitrogenquadrupolecouplingconstantsforhcnandh2cnexplanationoftheabsenceoffinestructureinthemicrowavespectrumofinterstellarh2cn
AT saykallyrj nitrogenquadrupolecouplingconstantsforhcnandh2cnexplanationoftheabsenceoffinestructureinthemicrowavespectrumofinterstellarh2cn
AT schaeferiiihf nitrogenquadrupolecouplingconstantsforhcnandh2cnexplanationoftheabsenceoffinestructureinthemicrowavespectrumofinterstellarh2cn
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