6533b870fe1ef96bd12d03bc
RESEARCH PRODUCT
Theoretical rotational constants of MeCnN species
Estanislao SillaJuan AndrésA. ArnauIñaki Tuñónsubject
Interstellar mediumchemistry.chemical_compoundCondensed matter physicsBasis (linear algebra)NitrileChemistryGaussian orbitalAb initioGeneral Physics and AstronomyRotational spectroscopyPhysical and Theoretical ChemistryMolecular physicsBasis setdescription
Abstract By means of SCF HF “ab initio” calculations with STO-3G and 6-31G basis sets, the geometric parameters of methylcyanopolyynes (MeCnN n=3, 5, 7 and 9) have been obtained. B0=0.3748 GHz for MeC7N and B0=0.2708 GHz for MeC9N, with a STO-3G basis set, were obtained. Both species, unstable in the laboratory, are still undetected in the interstellar medium, although their existence is very probable.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1990-02-01 | Chemical Physics Letters |