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

J. Chem. Phys. 84, 5711 (1986); doi:10.1063/1.449930

Issue Date: 15 May 1986

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Gustavo E. Scuseria, Timothy J. Lee, Richard J. Saykally, and Henry F. Schaefer III
Department of Chemistry, University of California, Berkeley, California 94720
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 H2CN+ 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. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 14 January 1986; accepted 7 February 1986
Permalink: http://link.aip.org/link/?JCPSA6/84/5711/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Bx
    Molecular spectra and interactions of molecules with photons Molecular spectra, grouped by wavelength ranges Radio-frequency and microwave spectra
  • 98.40.Ct
    Stellar systems; galactic and extragalactic objects and systems; the Universe Interstellar matter and nebulae Interstellar molecules
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1986

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ISSN:
0021-9606 (print)   1089-7690 (online)
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