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2012MNRAS.420.1188S - Mon. Not. R. Astron. Soc., 420, 1188-1194 (2012/February-3)
Cyanide/isocyanide abundances in the interstellar medium – I. Theoretical spectroscopic characterization.
SENENT M.L., DUMOUCHEL F. and LIQUE F.
Abstract (from CDS):
NaCN shows three isomeric structures, one T shaped and two linear forms, whereas the remaining compounds display two linear minimum energy geometries. For the first time, NaCN secondary minima are described.
Second-order perturbation theory spectroscopic parameters are determined from an anharmonic RCCSD(T)/aug-cc-pV5Z force field. Very accurate rotational constants are calculated using a complete basis set and taking into account vibrational effects and the structure variation with core electron correlation. For l-SiCN and l-SiNC, spin–orbit parameters are also provided. Present theoretical results are compared with available experimental data attaining a good agreement.
Abstract Copyright: 2011 The Authors Monthly Notices of the Royal Astronomical Society2011 RAS
Journal keyword(s): ISM: abundances - ISM: molecules
CDS comments: VRL 618 is a misprint for CRL 618.
Simbad objects: 3
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