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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 (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:
FileName Lrecl Records Explanations
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
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
Bytes Format Units Label Explanations
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)
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.
History: From electronic version of the journal
(End) Prepared by [AAS], Emmanuelle Perret [CDS] 28-Feb-2018
The document above follows the rules of the Standard Description for Astronomical Catalogues.From this documentation it is possible to generate f77 program to load files into arrays or line by line

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