J/A+A/644/A3 rotational transitions of cyanoacetamide (Sanz-Novo+, 2020)
Formation of interstellar cyanoacetamide: a rotational and computational study.
Sanz-Novo M., Leon I., Alonso J.L., Largo A., Barrientos C.
<Astron. Astrophys. 644, A3 (2020)>
=2020A&A...644A...3S 2020A&A...644A...3S (SIMBAD/NED BibCode)
ADC_Keywords: Interstellar medium; Spectroscopy ; Atomic physics
Keywords: molecular data - ISM: molecules - astrochemistry - molecular processes
Abstract:
Cyanoacetamide is a branched chain -CN bearing molecule which is also
an amide derivative target molecule in the interstellar medium.
The aim of our investigation is to analyze the feasibility of a
plausible formation process of protonated cyanoacetamide under
interstellar conditions and to provide direct experimental frequencies
of the ground vibrational state of the neutral form in the microwave
region in order to enable its eventual identification in the
interstellar medium.
We used high-level theoretical computations to study the formation
process of protonated cyanoacetamide. Furthermore, we employed a high
resolution laser ablation molecular beam Fourier transform
(LA-MB-FTMW) spectroscopic technique to measure the frequencies of the
neutral form.
We report the first rotational characterization of cyanoacetamide and
a precise set of the relevant rotational spectroscopic constants have
been determined as a first step to identify the molecule in the
interstellar medium. We performed full exploration of the Potential
Energy Surface (PES) to study a gas-phase reaction on the formation
process of protonated cyanoacetamide. We found an exothermic process
with no net activation barrier initiated by the high-energy isomer of
protonated hydroxylamine, which leads to protonated cyanoacetamide.
Description:
Catalogue containing the calculated rotational transitions of
cyanoacetamide in the ground state.
File Summary:
--------------------------------------------------------------------------------
FileName Lrecl Records Explanations
--------------------------------------------------------------------------------
ReadMe 80 . This file
catalog.dat 73 10096 Calculated rotational transitions of
cyanoacetamide in the ground state
--------------------------------------------------------------------------------
Byte-by-byte Description of file: catalog.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
3- 13 F11.4 MHz Freq Frequency of the line
16- 21 F6.4 MHz e_Freq Estimated or experimental error
23- 29 F7.4 [nm2.MHz] logInt Base 10 logarithm of the integrated intensity
31 I1 --- DOF Degrees of freedom in the partition function
33- 41 F9.4 --- Elow Lower state in wavenumbers
42- 44 I3 --- gup Upper state degeneracy
47- 51 I5 --- Tag Species tag or molecular identifier
53- 61 A9 --- QNFMT Identifies the format of the quantum numbers
given in the field QN
68- 73 A6 --- QN Quantum numbers coded according to QNFMT
--------------------------------------------------------------------------------
Acknowledgements:
Miguel Sanz Novo, miguel.sanz.novo(at)uva.es
(End) Miguel Sanz-Novo [GEM, UVa, Spain], Patricia Vannier [CDS] 19-Oct-2020