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10 pags.,3 figs., 7 tabs.Various 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 PublishingThis research was supported by a Marie Curie\udInternational Research Staff Exchange Scheme Fellowship\udwithin the 7th European Community Framework Program\udunder Grant No. PIRSES-GA-2012-31754 and the FIS2013-\ud40626-P project of the MINECO, Spain. The authors also\udacknowledge the COST Actions 1401 and 1405. S.D.\udacknowledges MAEC-ACID (Spain) for the grant.Peer Reviewe

the journal of chemical physics

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

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