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: JOUR
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
id todo:paper_00219606_v84_n1_p5711_Scuseria
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spelling todo:paper_00219606_v84_n1_p5711_Scuseria2023-10-03T14:24:49Z 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. JOUR 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)
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 JOUR
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+
url http://hdl.handle.net/20.500.12110/paper_00219606_v84_n1_p5711_Scuseria
work_keys_str_mv AT scuseriage nitrogenquadrupolecouplingconstantsforhcnandh2cnexplanationoftheabsenceoffinestructureinthemicrowavespectrumofinterstellarh2cn
AT leetj nitrogenquadrupolecouplingconstantsforhcnandh2cnexplanationoftheabsenceoffinestructureinthemicrowavespectrumofinterstellarh2cn
AT saykallyrj nitrogenquadrupolecouplingconstantsforhcnandh2cnexplanationoftheabsenceoffinestructureinthemicrowavespectrumofinterstellarh2cn
AT schaeferiiihf nitrogenquadrupolecouplingconstantsforhcnandh2cnexplanationoftheabsenceoffinestructureinthemicrowavespectrumofinterstellarh2cn
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