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Structural and spectroscopic characterization of methyl isocyanate, methyl cyanate, methyl fulminate, and acetonitrile N-oxide using highly correlated ab initio methods

AuthorsDalbouha, S. ; Senent, María Luisa ; Komiha, N.; Domínguez-Gómez, R.
Issue Date26-Sep-2016
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 145: 124309 (2016)
AbstractVarious astrophysical relevant molecules obeying the empirical formula CHNO are characterized using explicitly correlated coupled cluster methods (CCSD(T)-F12). Rotational and rovibrational parameters are provided for four isomers: methyl isocyanate (CHNCO), methyl cyanate (CHOCN), methyl fulminate (CHONC), and acetonitrile N-oxide (CHCNO). A CHCON transition state is inspected. A variational procedure is employed to explore the far infrared region because some species present non-rigidity. Second order perturbation theory is used for the determination of anharmonic frequencies, rovibrational constants, and to predict Fermi resonances. Three species, methyl cyanate, methyl fulminate, and CHCON, show a unique methyl torsion hindered by energy barriers. In methyl isocyanate, the methyl group barrier is so low that the internal top can be considered a free rotor. On the other hand, acetonitrile N-oxide presents a linear skeleton, C symmetry, and free internal rotation. Its equilibrium geometry depends strongly on electron correlation. The remaining isomers present a bend skeleton. Divergences between theoretical rotational constants and previous parameters fitted from observed lines for methyl isocyanate are discussed on the basis of the relevant rovibrational interaction and the quasi-linearity of the molecular skeleton. Published by AIP Publishing
Description10 pags.,3 figs., 7 tabs.
Publisher version (URL)http://dx.doi.org/10.1063/1.4963186
Identifiersdoi: 10.1063/1.4963186
issn: 0021-9606
Appears in Collections:(CFMAC-IEM) Artículos
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