J/ApJS/166/650      mm/sbmm spectrum of iso-propanol        (Maeda+, 2006)

The millimeter- and submillimeter-wave spectrum of iso-propanol [(CH3)2CHOH]. Maeda A., Medvedev I.R., De Lucia F.C., Herbst E. <Astrophys. J. Suppl. Ser., 166, 650-658 (2006)> =2006ApJS..166..650M 2006ApJS..166..650M
ADC_Keywords: Atomic physics Keywords: catalogs - molecular data - submillimeter - techniques: spectroscopic Abstract: Iso-propanol [(CH3)2CHOH], an isomer of n-propanol, has been studied in the millimeter- and submillimeter-wave region of the electromagnetic spectrum with our FASSST spectrometer through 360GHz. Spectra arising from the ground vibrational state of all three hydroxyl torsional substates, given the labels symmetric gauche, antisymmetric gauche, and trans in order of increasing energy, have been observed. We have successfully assigned ∼7600 pure rotational transitions within the torsional substates as well as ∼4700 torsional-rotational transitions between the symmetric and antisymmetric gauche substates through the lower rotational quantum number J"=68. Spectral lines involving one or both of the two gauche forms have been simultaneously analyzed with a 2x2 effective torsional-rotational Hamiltonian, which includes terms through fifth order in the torsional-rotational interaction. Excluding perturbed transitions, the assigned transitions were fitted to a root mean square deviation of 76kHz. The trans substate was analyzed as a semirigid rotor, and its unperturbed transitions fitted to a root mean square deviation of 63kHz. A perturbation was seen at transitions with J">50 in the trans substate. The torsional excitation energy for the trans substate above ground was estimated from intensity ratios to be about 120K. Description: The Fast Scan Submillimeter-wave Spectroscopic Technique (FASSST) spectrometer at the Ohio State University was used for the present measurements. File Summary: -------------------------------------------------------------------------------- FileName Lrecl Records Explanations -------------------------------------------------------------------------------- ReadMe 80 . This file table1.dat 47 12598 Rotational-torsional transition frequencies for iso-propanol in its ground vibrational states table4.dat 57 17107 Predicted rotational-torsional transition frequencies for iso-propanol in its ground vibrational state -------------------------------------------------------------------------------- Byte-by-byte Description of file: table1.dat -------------------------------------------------------------------------------- Bytes Format Units Label Explanations -------------------------------------------------------------------------------- 1- 2 I2 --- J' The upper J quantum number 4- 5 I2 --- Ka' The upper Ka quantum number 7- 8 I2 --- Kc' The upper Kc quantum number 10- 11 I2 --- sigma' The upper torsional state (1) 13- 14 I2 --- J" The lower J quantum number 16- 17 I2 --- Ka" The lower Ka quantum number 19- 20 I2 --- Kc" The lower Kc quantum number 22- 23 I2 --- sigma" The lower torsional state (1) 25- 34 F10.3 MHz Freq The experimental frequency of the transition 36- 41 F6.3 MHz O-C The observed minus calculated value 43- 47 A5 --- Comm Additional comments (2) -------------------------------------------------------------------------------- Note (1): Torsinal state as follows: 0 = gauche (s) 1 = gauche (a) 2 = trans Note (2): The indices indicate the source of the transitions: S1 = microwave/millimeter-wave study of Hirota (1979, J. Phys. Chem., 83, 1457) S2 = millimeter-wave study of Ulenikov et al. (1991, J. Mol. Spectrosc., 145, 265) S3 = this work B = blended lines -------------------------------------------------------------------------------- Byte-by-byte Description of file: table4.dat -------------------------------------------------------------------------------- Bytes Format Units Label Explanations -------------------------------------------------------------------------------- 1- 2 I2 --- J' The upper J quantum number 4- 5 I2 --- Ka' The upper Ka quantum number 7- 8 I2 --- Kc' The upper Kc quantum number 11 I1 --- sigma' [0/2] The upper torsional state 13- 14 I2 --- J" The lower J quantum number 16- 17 I2 --- Ka" The lower Ka quantum number 19- 20 I2 --- Kc" The lower Kc quantum number 23 I1 --- sigma" [0/2] The lower torsional state 25- 34 F10.3 MHz Freq The frequency of the transition 36- 40 F5.3 MHz e_Freq Estimated uncertainty in Freq 42- 47 F6.3 D2 LineStr Line strength times µG2 (1) 49 A1 --- G Dipole moment component label (2) 51- 57 F7.3 K Eupper/K Upper state energy -------------------------------------------------------------------------------- Note (1): Dipole moment values used in calculation are |<σ=0|µa|σ=1>|=1.11D, µb=0.737D, µc=0.813D for σ=0 or 1, and µa=0.00D, µb=1.40D, and µc=0.73D for σ=2. Note (2): A lower case a, b, c or x designating a-, b-, c-type or perturbation-allowed x-type transitions. -------------------------------------------------------------------------------- History: From electronic version of the journal
(End) Greg Schwarz [AAS], Patricia Vannier [CDS] 29-May-2008
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