J/ApJS/233/24 Iso-propyl cyanide rotational study (Kolesnikova+, 2017)
A comprehensive rotational study of interstellar iso-propyl cyanide up to
480GHz.
Kolesnikova L., Alonso E.R., Mata S., Cernicharo J., Alonso J.L.
<Astrophys. J. Suppl. Ser., 233, 24-24 (2017)>
=2017ApJS..233...24K 2017ApJS..233...24K (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics ; Spectra, radio ; Molecular data
Keywords: catalogs; ISM: molecules; molecular data; techniques: spectroscopic
Abstract:
A detailed analysis of the rotational spectra of the interstellar
iso-propyl cyanide has been carried out up to 480GHz using three
different high-resolution spectroscopic techniques. Jet-cooled
broadband chirped pulse Fourier transform microwave spectroscopy from
6 to 18GHz allowed us to measure and analyze the ground-state
rotational transitions of all singly substituted 13C and 15N
isotopic species in their natural abundances. The monohydrate of
iso-propyl cyanide, in which the water molecule bounds through a
stronger O-H...N and weaker bifurcated (C-H)2...O hydrogen bonds in
a Cs configuration, has also been detected in the supersonic
expansion. Stark-modulation spectroscopy in the microwave and
millimeter wave range from 18 to 75GHz allowed us to analyze the
vibrational satellite pattern arising from pure rotational transitions
in the low-lying vibrational excited states. Finally, assignments and
measurements were extended through the millimeter and submillimeter
wave region. The room temperature rotational spectra made possible the
assignment and analysis of pure rotational transitions in 19
vibrationally excited states. Significant perturbations were found
above 100GHz in most of the observed excited states. Due to the
complexity of the interactions and importance of this astrophysical
region for future radioastronomical detection, both a graphical plot
approach and a coupled fit have been used to assign and measure almost
10000 new lines.
File Summary:
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FileName Lrecl Records Explanations
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ReadMe 80 . This file
table4.dat 79 16226 List of the measured transitions in the ground and
19 excited vibrational states, three 13C and
15N isotopologues and monohydrate of iso-propyl
cyanide
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See also:
J/ApJS/229/26 : Rotational spectra of aminoacetonitrile (Kolesnikova+, 2017)
J/A+A/601/A2 : Triple 13C-substituted ethyl cyanide (Pienkina, 2017)
J/A+A/592/A43 : Millimeter wave spectra of carbonyl cyanide (Bteich+, 2016)
J/A+A/590/A93 : Doubly 13C-substituted ethyl cyanide (Margules+, 2016)
J/A+A/587/L4 : Methyl isocyanate in Orion (Cernicharo+, 2016)
J/ApJS/218/30 : Propenal (CH2CHCHO) transition frequencies (Daly+, 2015)
J/A+A/572/A44 : Vibrationally excited vinyl cyanide in Orion-KL (Lopez+, 2014)
J/ApJ/768/81 : Ethyl cyanide, CH3CH2CN, vibrational states (Daly+, 2013)
J/A+A/553/A84 : (Sub)mm spectrum of deuterated methyl cyanides (Nguyen+, 2013)
J/A+A/543/A135 : New analysis of 13C-CH3CH2CN up to 1THz (Richard+, 2012)
J/A+A/541/A121 : Three conformers of n-butyl cyanide (Ordu+, 2012)
J/ApJ/714/476 : Complete spectrum of ethyl cyanide (Fortman+, 2010)
J/ApJS/184/133 : New ground-state measurements of ethyl cyanide (Brauer+, 2009)
J/A+A/493/565 : Deuterated and 15N ethyl cyanides (Margules+, 2009)
J/A+A/466/255 : Isotopic ethyl cyanide (Demyk+, 2007)
Byte-by-byte Description of file: table4.dat
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Bytes Format Units Label Explanations
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1- 18 A18 --- Species Species
20- 21 I2 --- J1 [1/82] Upper J quantum number
23- 24 I2 --- Ka1 [0/46] Upper Ka quantum number
26- 27 I2 --- Kc1 [0/82] Upper Kc quantum number
29- 30 I2 --- F1 [0/5]? Upper F quantum number
34- 35 I2 --- J0 [0/81] Lower J quantum number
37- 38 I2 --- Ka0 [0/46] Lower Kc quantum number
40- 41 I2 --- Kc0 [0/81] Lower Ka quantum number
43- 44 I2 --- F0 [0/4]? Lower F quantum number
48- 57 F10.3 MHz nuobs [6667.8/476986] Observed frequency of
the transition
61- 65 F5.3 MHz e_nuobs [0.01/0.3] Uncertainty of the observed frequency
68- 73 F6.3 MHz O-C [-0.5/0.6]? Observed minus calculated frequency
77- 79 A3 MHz Comm Comment(s) (1)
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Note (1): Comments:
1 = Used to fit the constants from Table 1.
----------------------------------------------------------------------------
i-PrCN
Constant Parent 13C(1) 13C(2) 13C(3)/13C(4) 15N
/Unit Species
----------------------------------------------------------------------------
A/MHz 7941.78 7940.29 7923.32 7747.66 (42) 7939.79
B/MHz 3968.0684 3939.1001 3956.5312 3927.9247 (32) 3837.1287
C/MHz 2901.0366 2885.7173 2897.6034 2854.3535 (28) 2830.6890
Pa/uÅ2 118.9662 119.8909 119.1809 120.2444 (17) 123.2959
Pb/uÅ2 55.2401 55.2402 55.2318 56.8111 (17) 55.2398
Pc/uÅ2 8.3953 8.4072 8.5519 8.4187 (17) 8.4116
Xaa/MHz -3.955 -3.942 -3.957 -3.943 (18) ---
Xbb/MHz 2.139 2.118 2.143 2.125 (24) ---
Xcc/MHz 1.816 1.824 1.814 1.818 (24) ---
sigfit/MHz 0.014 0.016 0.015 0.013 0.016
----------------------------------------------------------------------------
i-PrCN-H_2O
Constant Experiment Ab initio
/Unit
----------------------------------------------------------------------------
A/MHz 3279.4204 (73) 3324
B/MHz 2257.5487 (27) 2351
C/MHz 1884.2656 (18) 1957
Pa/uÅ2 168.98285 (26) 160.58
Pb/uÅ2 99.22721 (26) 97.65
Pc/uÅ2 54.87898 (26) 54.38
Xaa/MHz -1.8220 (81) -1.97
Xbb/MHz -0.239 (10) 0.17
Xcc/MHz 2.0606 (65) 1.80
sigfit/MHz 0.008 ---
----------------------------------------------------------------------------
2 = Used to fit the constants from Table 2.
----------------------------------------------------------------------------
Constant G.S. v30=1 v17=1 v29=1 v16=1
/Unit
----------------------------------------------------------------------------
A/MHz 7940.87823 7896.80912 7995.5117 7930.9396 7923.1442
B/MHz 3968.087339 3980.03060 3971.85736 3964.95930 3970.26245
C/MHz 2901.052880 2899.857594 2904.8589 2898.0735 2902.83122
D_J/kHz 0.609971 0.631009 0.611532 0.604695 0.604472
D_JK/kHz 12.176382 11.52206 12.65453 12.16478 12.00451
D_K/kHz -5.2110 -7.3344 -2.6810 -5.2770 -5.3246
d_1/kHz -0.244012 -0.255115 -0.240432 -0.242324 -0.243118
d_2/kHz -0.1893655 -0.183894 -0.196335 -0.189434 -0.185858
H_J/Hz -0.0006330 -0.0006644 -0.0003203 -0.0006950 -0.0005843
H_JK/Hz 0.037319 0.033848 0.04040 0.03902 0.035446
H_KJ/Hz 0.011908 -0.03718 0.011908 0.011908 0.017155
h_1/Hz 0.0000440 0.0001210 0.0000440 0.0000440 0.0000515
h_2/Hz 0.0008951 0.0008570 0.0008951 0.0008951 0.0008512
h_3/Hz 0.00031802 0.0002386 0.0003714 0.0003232 0.0003001
DelE/MHz --- --- 214803.02 ---
Ga/MHz --- --- 574.735 ---
GaJ/MHz --- --- -0.016774 ---
GaK/MHz --- --- -0.05968 ---
GaKK/kHz --- --- -0.01455 ---
Gc/MHz --- --- 175.80 ---
GcK/MHz --- --- -0.05363 ---
Fab/MHz --- --- -6.482 ---
Jmin/Jmax 6/82 6/81 6/79 6/79 6/75
Ka,min/Ka,max 0/46 0/37 0/19 0/19 0/40
Nlines 2355 1584 994 1065 1684
sigfit/MHz 0.029 0.039 0.053 0.054 0.037
----------------------------------------------------------------------------
3 = Used to fit the constants from Table 3.
----------------------------------------------------------------------------
Constant/Unit 13C(1) 13C(2) 13C(3)/^13C(4)
----------------------------------------------------------------------------
A/MHz 7939.346 (55) 7922.258 (74) 7747.2999 (39)
B/MHz 3939.11746 (98) 3956.54960 (90) 3927.9414 (10)
C/MHz 2885.73189 (64) 2897.61731 (68) 2854.36709 (38)
D_J/kHz 0.60667(43) 0.60171 (48) 0.5878 (15)
D_JK/kHz 12.239 (30) 12.368 (51) 11.910 (52)
D_K/kHz -5.2110 -5.2110 -5.2110^b
d_1/kHz -0.244012 -0.244012 -0.244012^b
d_2/kHz -0.1893655 -0.1893655 -0.19198 (87)
Xaa/MHz -3.9331 (56) -3.9492 (49) -3.9253 (62)
Xbb/MHz 2.1043 (85) 2.1315 (75) 2.1034 (84)
Xcc/MHz 1.8288 (85) 1.8177 (75) 1.8219 (84)
Jmin/Jmax 0/33 0/31 0/36
Ka,min/Ka,max 0/3 0/2 0/4
Nlines 45 28 60
sigfit/MHz 0.022 0.017 0.026
----------------------------------------------------------------------------
4 = Perturbed transition. Measured using the Loomis-Wood type plots.
5 = Used to fit the constants from Table 5.
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History:
From electronic version of the journal
(End) Prepared by [AAS], Emmanuelle Perret [CDS] 28-Feb-2018