Transition frequencies of ethanimine (CH_3_CHNH)

DOI

Ethanimine, 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.

Identifier
DOI http://doi.org/10.26093/cds/vizier.18550123
Source https://dc.g-vo.org/rr/q/lp/custom/CDS.VizieR/J/ApJ/855/123
Related Identifier https://cdsarc.cds.unistra.fr/viz-bin/cat/J/ApJ/855/123
Related Identifier http://vizier.cds.unistra.fr/viz-bin/VizieR-2?-source=J/ApJ/855/123
Metadata Access http://dc.g-vo.org/rr/q/pmh/pubreg.xml?verb=GetRecord&metadataPrefix=oai_b2find&identifier=ivo://CDS.VizieR/J/ApJ/855/123
Provenance
Creator Melli A.; Melosso M.; Tasinato N.; Bosi G.; Spada L.; Bloino J.,Mendolicchio M.; Dore L.; Barone V.; Puzzarini C.
Publisher CDS
Publication Year 2019
Rights https://cds.unistra.fr/vizier-org/licences_vizier.html
OpenAccess true
Contact CDS support team <cds-question(at)unistra.fr>
Representation
Resource Type Dataset; AstroObjects
Discipline Astrophysics and Astronomy; Interdisciplinary Astronomy; Natural Sciences; Physics