Tarek Trabelsi, Maha F El-Tohamy, Gamal A E Mostafa, Joseph S Francisco
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引用次数: 0
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.
期刊介绍：
The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance.
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Theoretical Methods and Algorithms
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Atoms, Molecules, and Clusters
Liquids, Glasses, and Crystals
Surfaces, Interfaces, and Materials
Polymers and Soft Matter
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