Literature DB >> 30239539

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

Mattia Melosso1, Luca Bizzocchi, Filippo Tamassia, Claudio Degli Esposti, Elisabetta Canè, Luca Dore.   

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.

Entities:  

Year:  2019        PMID: 30239539     DOI: 10.1039/c8cp04498h

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  3 in total

1.  Spectroscopic Characterization of 3-Aminoisoxazole, a Prebiotic Precursor of Ribonucleotides.

Authors:  Alessio Melli; Mattia Melosso; Kevin G Lengsfeld; Luca Bizzocchi; Víctor M Rivilla; Luca Dore; Vincenzo Barone; Jens-Uwe Grabow; Cristina Puzzarini
Journal:  Molecules       Date:  2022-05-20       Impact factor: 4.927

2.  Rotational Spectra of Unsaturated Carbon Chains Produced by Pyrolysis: The Case of Propadienone, Cyanovinylacetylene, and Allenylacetylene.

Authors:  Alessio Melli; Mattia Melosso; Luca Bizzocchi; Silvia Alessandrini; Ningjing Jiang; Francesca Tonolo; Salvatore Boi; Giorgia Castellan; Carlotta Sapienza; Jean-Claude Guillemin; Luca Dore; Cristina Puzzarini
Journal:  J Phys Chem A       Date:  2022-08-31       Impact factor: 2.944

3.  Spectroscopic and Computational Characterization of 2-Aza-1,3-butadiene, a Molecule of Astrochemical Significance.

Authors:  Ningjing Jiang; Mattia Melosso; Luca Bizzocchi; Silvia Alessandrini; Jean-Claude Guillemin; Luca Dore; Cristina Puzzarini
Journal:  J Phys Chem A       Date:  2022-03-11       Impact factor: 2.781

  3 in total

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