Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1090, Issue -, Pages 76-85Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2015.01.001
Keywords
ab initio; Thioformyl cyanide; Rotational spectroscopy; Isomers; Vibrational spectroscopy
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Funding
- National Science Centre [2011/01/D/ST4/04345]
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This theoretical study is focused on predicting structures, energetics, and selected spectroscopic constants for a range of 5-atomic chemical species sharing the [C, C, H, N, S] stoichiometry, including thioformyl cyanide and iminoethenethione. An in-depth study carried out on the four most stable isomers have yielded (i) structures and energy for the lowest singlet and triplet excited electronic states; (ii) anharmonic vibrational frequencies and IR absorption intensities for the fundamental, overtone and combination modes; (iii) molecular parameters of interest to microwave spectroscopy: rotational constants, electric dipole moments, and quadrupole coupling constants. (C) 2015 Elsevier B.V. All rights reserved.
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