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

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

May 1986

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1986jchph..84.5711s&link_type=abstract

Journal of Chemical Physics (ISSN 0021-9606), vol. 84, May 15, 1986, p. 5711-5714. CONICET-supported research.

Physics

Chemical Physics

15

Dipole Moments, Hydrocyanic Acid, Interstellar Matter, Microwave Spectra, Nitrogen, Quadrupoles, Coupled Modes, Electric Fields, Self Consistent Fields

Scientific paper

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 N-14, namely Q(N-14) = 2.00 x 10 to the -26th sq cm.

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