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Updated: May 30, 2025

Infrared Degenerate Four-wave Mixing with Upconversion Detection for Quantitative Gas Sensing
Published on: March 22, 2019
Interstellar spectroscopic detection of HC(S)NC and DC(S)NC
Tarek Trabelsi1, Maha F El-Tohamy2, Gamal A E Mostafa3
1Department of Earth and Environmental Science, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6243, USA.
Abstract:
The detection of HC(S)CN in TMC-1 suggests that HC(S)NC may also exist. To aid in its possible detection, HC(S)NC and its deuterated isotopologue DC(S)NC were investigated via high-level ab initio methods, specifically CCSD(T) and CCSD(T)-F12. By utilizing multidimensional potential energy surfaces derived from explicitly correlated coupled-cluster calculations, we analyzed their geometrical parameters, vibrational frequencies, rotational constants, and a comprehensive set of spectroscopic constants generated via the vibrational second-order perturbation theory, vibrational self-consistent field, and vibrational configuration interaction theory(VCI) approaches. HC(S)NC is thermodynamically stable relative to the HCS + NC dissociation limit, with a predicted bond dissociation energy of 4.1 eV. The calculated vibrational frequencies are characterized by two bright modes that correspond to CN stretching. Finally, HC(S)NC shows a significant dipole moment, predicted to be 1.9 D, making its detection via rotational spectroscopy plausible.
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