J/A+A/662/A111 Rotational spectroscopy of n-propanol (Zingsheim+, 2022)
Rotational spectroscopy of n-propanol: Aa and Ag conformers.
Zingsheim O., Massen J., Mueller H.S.P, Heyne B., Fatima M., Bonah L.,
Belloche A., Lewen F., Schlemmer S.
<Astron. Astrophys. 662, A111 (2022)>
=2022A&A...662A.111Z 2022A&A...662A.111Z (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics
Keywords: molecular data - methods: laboratory: molecular -
techniques: spectroscopic - ISM: molecules - radio lines: ISM -
submillimeter: ISM - submillimeter: ISM
Abstract:
The primary alcohol n-propanol (i.e., normal-propanol or propan-1-ol;
C3H7OH) occurs in five different conformers: Ga, Gg, Gg', Aa, and Ag.
All rotational spectra of the three conformers of the G family are
well described, making astronomical search of their spectroscopic
signatures possible, as opposed to those of the Aa and Ag conformers.
Our goal is to facilitate the astronomical detection of Aa and Ag
conformers of n-propanol by characterizing their rotational spectra.
We recorded the rotational spectra of n-propanol in the frequency
domain of 18-505 GHz. Additional double-modulation double-resonance
(DM-DR) measurements were performed, more specifically with the goal
to unambiguously assign weak transitions of the Aa conformer and to
verify assignments of the Ag conformer.
We derived a spectroscopic quantum mechanical model with experimental
accuracy (with Jmax=70 and Ka,max=6) for Aa n-propanol.
Furthermore, we unambiguously assigned transitions (with Jmax=69 and
Ka,max=9) of Ag n-propanol; in doing so, we prove the existence of
two tunneling states, Ag+ and Ag-.
The astronomical search of all five conformers of n-propanol is now
possible via their rotational signatures. These are applied in a
companion article on the detection of n-propanol toward the hot
molecular core Sgr B2(N2).
Description:
Part of this CDS data are five prediction files (*.dat)
and one fit result (*.out).
The predictions are one for each of the five conformers of n-propanol.
For Aa n-propanol also a quantum mechanical model is presented.
The prediction files (*.dat) are generated by PICKETTs SPFIT suite of
programs https://spec.jpl.nasa.gov/ftp/pub/calpgm/spinv.pdf The fit
result (*.out) is generated by ERHAM developed by Peter Groner
Reference: P. Groner, J. Chem. Phys. (1997) 107, 4483-98. The format
can be found here:
http://www.ifpan.edu.pl/~kisiel/introt/erham/erham.txt
FORMAT of *.dat output file:
catalog output [F13.4,2F8.4,I2,F10.4,I3,I7,I4,12I2]:
FREQ,ERR,LGINT,DR,ELO,GUP,TAG,QNFMT,QN
File Summary:
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FileName Lrecl Records Explanations
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ReadMe 80 . This file
aa_npro.dat 79 1745 Predicted frequencies of the Aa conformer of
n-propanol (Aa_n-propanol.cat)
ag_npro.dat 79 1073 Predicted frequencies of the Ag conformer of
n-propanol (Ag_n-propanol.cat)
ga_npro.dat 79 20776 Predicted frequencies of the Ga conformer of
n-propanol (Ga_n-propanol.cat)
gg_npro.dat 79 34548 Predicted frequencies of the Gg conformer of
n-propanol (Gg_n-propanol.cat)
ggg_npro.dat 79 34026 Predicted frequencies of the Ggg conformer of
n-propanol (Ggg_n-propanol.cat)
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Byte-by-byte Description of file: *.dat
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Bytes Format Units Label Explanations
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3- 13 F11.4 MHz Freq Frequency of the line
14- 21 F8.4 MHz e_Freq Estimated or experimental error
(999.9999 indicates error is larger)
23- 29 F7.4 [nm2.MHz] logI Base 10 logarithm of the integrated intensity
31 I1 --- DR Degrees of freedom in the rotational partition
function (0 for atoms, 2 for linear
molecules, and 3 for nonlinear molecules)
33- 41 F9.4 cm-1 ELO Lower state energy in wavenumbers
42- 44 I3 --- Gup Upper state degeneracy
47- 51 I5 --- TAG Species tag or molecular identifier (1)
52- 55 I4 --- QNFMT Identifies the format of the quantum numbers
given in the field QN
56- 79 12I2 --- QN(12) ? Quantum numbers coded according to QNFMT (2)
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Note (1): A negative value ags that the line frequency has been measured in the
laboratory. The absolute value of TAG is then the species tag (as given in
line 2 of le.int above) and e_Freq is the reported experimental error.
Note (2): Upper state quanta start in character 1. Lower state quanta start
in character 14. Unused quanta are blank, quanta whose magnitude is larger
than 99 or smaller than -9 are shown with alphabetic characters or **.
Quanta between -10 and -19 are shown as a0 through a9. Similarly, -20 is b0,
etc., up to -259, which is shown as z9. Quanta between 100 and 109 are shown
as A0 through A9. Similarly, 110 is B0, etc., up to 359, which is shown as Z9.
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Acknowledgements:
Oliver Zingsheim, zingsheim(at)ph1.uni-koeln.de
(End) Patricia Vannier [CDS] 22-Jun-2022