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Abstract:

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.

Registro:

Documento: Artículo
Título:Nitrogen quadrupole coupling constants for HCN and H2CN +: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+
Autor:Scuseria, G.E.; Lee, T.J.; Saykally, R.J.; Schaefer III, H.F.
Filiación:Department of Chemistry, University of California, Berkeley, CA 94720, United States
Departmento de Fisica, FCEN, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina
Año:1985
Volumen:84
Número:1
Página de inicio:5711
Página de fin:5714
Handle:http://hdl.handle.net/20.500.12110/paper_00219606_v84_n1_p5711_Scuseria
Título revista:The Journal of Chemical Physics
ISSN:00219606
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v84_n1_p5711_Scuseria.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v84_n1_p5711_Scuseria

Referencias:

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Citas:

---------- APA ----------
Scuseria, G.E., Lee, T.J., Saykally, R.J. & Schaefer III, H.F. (1985) . 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, 84(1), 5711-5714.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v84_n1_p5711_Scuseria [ ]
---------- CHICAGO ----------
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+" . The Journal of Chemical Physics 84, no. 1 (1985) : 5711-5714.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v84_n1_p5711_Scuseria [ ]
---------- MLA ----------
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+" . The Journal of Chemical Physics, vol. 84, no. 1, 1985, pp. 5711-5714.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v84_n1_p5711_Scuseria [ ]
---------- VANCOUVER ----------
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+. 1985;84(1):5711-5714.
Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v84_n1_p5711_Scuseria [ ]