J/ApJ/855/123ivo://CDS.VizieR/J/ApJ/855/123doi:10.26093/cds/vizier.18550123CDSMelli A.Melosso M.Tasinato N.Bosi G.Spada L.Bloino J.,Mendolicchio M.Dore L.Barone V.Puzzarini C.2019-03-20T08:41:10Z2019-02-18T15:13:58ZCDS support team

CDS, Observatoire de Strasbourg, 11 rue de l'Universite, F-67000 Strasbourg, France

cds-question@unistra.fratomic-physicsmolecular-physicsEthanimine, a possible precursor of amino acids, is considered an important prebiotic molecule and thus may play important roles in the formation of biological building blocks in the interstellar medium. In addition, its identification in Titan's atmosphere would be important for understanding the abiotic synthesis of organic species. An accurate computational characterization of the molecular structure, energetics, and spectroscopic properties of the E and Z isomers of ethanimine, CH_3_CHNH, has been carried out by means of a composite scheme based on coupled-cluster techniques, which also account for extrapolation to the complete basis-set limit and core-valence correlation correction, combined with density functional theory for the treatment of vibrational anharmonic effects. By combining the computational results with new millimeter-wave measurements up to 300GHz, the rotational spectrum of both isomers can be accurately predicted up to 500GHz. Furthermore, our computations allowed us to revise the infrared spectrum of both E- and Z-CH_3_CHNH, thus predicting all fundamental bands with high accuracy.2018ApJ...855..123Mhttps://cdsarc.cds.unistra.fr/viz-bin/cat/J/ApJ/855/123CatalogResearchIsServedByTAP VizieR generic servicerelated-toJ/A+A/609/A121 : Lab measurements for C-cyanomethanimine (Melosso+, 2018)J/ApJS/230/7 : Spectral flux densities from 50MHz to 50GHz (Perley+, 2017)J/ApJ/792/118 : Protonated oxirane characterization (Puzzarini+, 2014)J/A+A/565/A66 : Ketenimine (CH2CNH) submm rest-frequenciesJ/A+A/544/A19 : CH_2_NH accurate rotational rest frequencies (Dore+, 2012)https://cds.unistra.fr/vizier-org/licences_vizier.htmlhttps://vizier.cds.unistra.fr/viz-bin/VizieR-2?-source=J/ApJ/855/123https://vizier.iucaa.in/viz-bin/VizieR-2?-source=J/ApJ/855/123http://vizieridia.saao.ac.za/viz-bin/VizieR-2?-source=J/ApJ/855/123https://vizier.cds.unistra.fr/viz-bin/votable?-source=J/ApJ/855/123https://vizier.iucaa.in/viz-bin/votable?-source=J/ApJ/855/123http://vizieridia.saao.ac.za/viz-bin/votable?-source=J/ApJ/855/123GETtext/xml+votablehttps://tapvizier.cds.unistra.fr/TAPVizieR/tapdefaultJ/ApJ/855/123/table1Observed transition frequencies of E- and Z-ethanimineRefReference (2)meta.ref;pos.framecharrecnoRecord number assigned by the VizieR team. Should Not be used for identification.meta.recordintIsoIsomer ("(E)" or "(Z)")phys.atmol.configurationcharState[AE] Statephys.atmol.configurationcharJ1[1/17] Upper state J quantum numberphys.atmol.configurationintKa1[0/6] Upper state Ka quantum numberphys.atmol.qnintKc1[0/17] Upper state Kc quantum numberphys.atmol.qnintF1[0/16] Upper state F quantum numberphys.atmol.qnintJ0[0/6] Lower state J quantum numberphys.atmol.configurationintKa0[0/16] Lower state Ka quantum numberphys.atmol.qnintKc0[0/6]? Lower state Kc quantum number (1)phys.atmol.qnintnullableF0[0/5]? Lower state F quantum number (1)phys.atmol.qnintnullableFreq[13026/301608] Observed frequencyMHzem.freqdoublee_Freq[0.025/0.9] Estimated uncertainty of rest frequencyMHzstat.errorfloatO-C[-0.4/0.6] Residual from the fitMHzstat.fit.residualfloat