J/ApJ/855/123 Transition frequencies of ethanimine (CH3CHNH) (Melli+, 2018)
Rotational and infrared spectroscopy of ethanimine: a route toward its
astrophysical and planetary detection.
Melli A., Melosso M., Tasinato N., Bosi G., Spada L., Bloino J.,
Mendolicchio M., Dore L., Barone V., Puzzarini C.
<Astrophys. J., 855, 123-123 (2018)>
=2018ApJ...855..123M 2018ApJ...855..123M (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics; Molecular data
Keywords: ISM: molecules; line: identification; methods: data analysis
molecular data; planets and satellites: atmospheres
Abstract:
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, CH3CHNH, 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-CH3CHNH, thus
predicting all fundamental bands with high accuracy.
File Summary:
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FileName Lrecl Records Explanations
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ReadMe 80 . This file
table1.dat 53 229 Observed transition frequencies of E- and Z-ethanimine
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See also:
J/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-frequencies
(Degli Esposti+, 2014)
J/A+A/544/A19 : CH2NH accurate rotational rest frequencies (Dore+, 2012)
Byte-by-byte Description of file: table1.dat
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Bytes Format Units Label Explanations
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1- 3 A3 --- Iso Isomer ("(E)" or "(Z)")
5 A1 --- State [AE] State
7- 8 I2 --- J1 [1/17] Upper state J quantum number
10 I1 --- Ka1 [0/6] Upper state Ka quantum number
12- 13 I2 --- Kc1 [0/17] Upper state Kc quantum number
15- 16 I2 --- F1 [0/16] Upper state F quantum number
18 I1 --- J0 [0/6] Lower state J quantum number
20- 21 I2 --- Ka0 [0/16] Lower state Ka quantum number
23 I1 --- Kc0 [0/6]? Lower state Kc quantum number (1)
25 I1 --- F0 [0/5]? Lower state F quantum number (1)
27- 36 F10.3 MHz Freq [13026/301608] Observed frequency
38- 42 F5.3 MHz e_Freq [0.025/0.9] Estimated uncertainty of rest
frequency
44- 49 F6.3 MHz O-C [-0.4/0.6] Residual from the fit
51- 53 A3 --- Ref Reference (2)
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Note (1): Not indicated if hyperfine structure is not resolved (value is blank).
Note (2): Reference as follows:
(a) = Loomis et al. (2013ApJ...765L...9L 2013ApJ...765L...9L);
(b) = Lovas et al. (1980JChPh..72.4964L 1980JChPh..72.4964L);
(c) = This work.
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History:
From electronic version of the journal
(End) Prepared by [AAS], Emmanuelle Perret [CDS] 21-Jan-2019