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The rotational spectrum of 15ND. Isotopic-independent Dunham-type analysis of the imidogen radical

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Abstract

The rotational spectrum of 15ND in its ground electronic X3Σ state has been observed for the first time. Forty-three hyperfine-structure components belonging to the ground and ν = 1 vibrational states have been recorded with a frequency-modulation millimeter-/submillimeter-wave spectrometer. These new measurements, together with the ones available for the other isotopologues NH, ND, and 15NH, have been simultaneously analysed using the Dunham model to represent the ro-vibrational, fine, and hyperfine energy contributions. The least-squares fit of more than 1500 transitions yielded an extensive set of isotopically independent Ulm parameters plus 13 Born–Oppenheimer Breakdown coefficients Δlm. As an alternative approach, we performed a Dunham analysis in terms of the most abundant isotopologue coefficients Ylm and some isotopically dependent Born–Oppenheimer Breakdown constants δlm [R. J. Le Roy, J. Mol. Spectrosc., 1999, 194, 189]. The two fits provide results of equivalent quality. The Born–Oppenheimer equilibrium bond distance for the imidogen radical has been calculated [rBOe = 103.606721(13) pm] and zero-point energies have been derived for all the isotopologues.

Graphical abstract: The rotational spectrum of 15ND. Isotopic-independent Dunham-type analysis of the imidogen radical

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Publication details

The article was received on 16 Jul 2018, accepted on 14 Sep 2018 and first published on 17 Sep 2018


Article type: Paper
DOI: 10.1039/C8CP04498H
Citation: Phys. Chem. Chem. Phys., 2019, Advance Article
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    The rotational spectrum of 15ND. Isotopic-independent Dunham-type analysis of the imidogen radical

    M. Melosso, L. Bizzocchi, F. Tamassia, C. Degli Esposti, E. Canè and L. Dore, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C8CP04498H

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