Rotational Spectra of the Molecular Ions H_2NCO^+ and NCO^-

Details Rotational Spectra of the Molecular Ions H_2NCO^+ and NCO^- Rotational Spectra of the Molecular Ions H_2NCO^+ and NCO^-

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confefc15l&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

Astronomy and Astrophysics

Astronomy

Astronomical Species And Processes

Scientific paper

We report the first high resolution spectroscopic detection of H_2NCO^+, the protonated cation of isocyanic acid, in a discharge through HNCO heavily diluted in hydrogen in the throat of a supersonic nozzle. Spectroscopic constants derived from the two lowest rotational transitions agree very well with theoretical structure calculations of the ground state isomer, in which protonation occurs at the nitrogen atom, yielding an isomer of C2v symmetry. In the same molecular beam, the fundamental rotational transition of NCO^- was observed with well-resolved nitrogen quadrupole hyperfine structure. Detection of NCO^- in our beam was subsequently confirmed by observation of several millimeter-wave transitions in a low pressure discharge through cyanogen and water. The spectroscopic constants of NCO^- obtained earlier by infrared laser spectroscopy are in good agreement with the highly accurate constants derived here. Owing to the high abundance of HNCO in many galactic molecular sources, both ions are excellent candidates for astronomical detection in the radio band.
Structure calculated at the CCSD(T)/cc-pwCV5Z level of theory and zero-point vibrational effects at CCSD(T)/cc-pVQZ.
M. Gruebele, M. Polak, and R. J. Saykally, J. Chem. Phys., 86, 6631, (1987).

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