The microwave spectrum, harmonic force field, structure, and dipole moment of propiolyl chloride

1982 ◽  
Vol 60 (6) ◽  
pp. 679-689 ◽  
Author(s):  
R. Wellington Davis ◽  
M. C. L. Gerry
Keyword(s):  
Dipole Moment ◽  
Force Field ◽  
Coupling Constants ◽  
Centrifugal Distortion ◽  
Vibrational States ◽  
Harmonic Force ◽  
Isotopic Species ◽  
Quadrupole Coupling ◽  
Centrifugal Distortion Constants ◽  
Vibrational Wavenumbers

The microwave spectra of four isotopic species of propiolyl chloride, HCCCOCl, have been measured for their ground and υ9 = 1 excited vibrational states. Values for the rotational constants, quartic centrifugal distortion constants, chlorine nuclear quadrupole coupling constants, and the molecular dipole moment have been obtained. The centrifugal distortion constants have been combined with vibrational wavenumbers from the literature to calculate an approximate harmonic force field. Effective and ground state average structures of the most abundant isotopic species, H12C12C12C16O35Cl, are presented.

The microwave spectrum of the ClS2 free radical

1994 ◽  
Vol 72 (11-12) ◽  
pp. 1043-1050 ◽  
Author(s):  
Masaharu Fujitake ◽  
Eizi Hirota
Keyword(s):  
Free Radical ◽  
Force Field ◽  
Electronic Spectroscopy ◽  
Spin Rotation ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Harmonic Force ◽  
Isotopic Species ◽  
Spin Resonance ◽  
Centrifugal Distortion Constants

The rotational spectrum of the ClS2 free radical in the gaseous phase has been observed in the millimetre- and submillimetre-wave regions. The ClS2 radical was generated by a dc glow discharge in either S2Cl2 or SCl2. Both a- and b-type R-branch transitions, most of which were split into two fine structure components, were detected for both of the 35Cl and 37Cl isotopic species in the ground vibronic state. As expected from the small hyperfine interaction constants reported by an electron spin resonance (ESR) study, the hyperfine structure was resolved for none of the transitions observed in the present study. Analysis of the observed transition frequencies yielded rotational and centrifugal distortion constants and also spin–rotation interaction constants with their centrifugal corrections. The spin–rotation interaction constants obtained in the present study were consistent with g values of the ESR study. The rotational constants of the two isotopic species led to the structure parameters r(S—S) = 1.906 (7) Å, r(S—Cl) = 2.071 (5) Å, and θ(SSCl) = 110.3 (4)°. A harmonic force field was derived from the observed centrifugal distortion constants and inertial defects combined with the ν1 frequency reported in literature on electronic spectroscopy. This harmonic force field yielded the ν2 and ν3 frequencies (445 (21) and 213.0 (2) cm−1, respectively, for 35ClS2), which differed considerably from the values reported previously.

scholarly journals Microwave Spectrum and Nuclear Quadrupole Interaction of 3-Bromothiophene in Excited Vibrational States

1983 ◽  
Vol 38 (12) ◽  
pp. 1309-1319 ◽  
Author(s):  
Yoshiaki Sasada
Keyword(s):  
Excited States ◽  
Nuclear Quadrupole Interaction ◽  
Coupling Constants ◽  
Vibrational Modes ◽  
Centrifugal Distortion ◽  
Vibrational States ◽  
Rotational Spectra ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

Abstract The rotational spectra of 3-bromothiophene in the excited states of two vibrational modes were observed and the rotational constants, the centrifugal distortion constants, and the nuclear quadrupole coupling constants were determined. The wave numbers of the two vibrational modes were evaluated to be 210 cm-1 and 320 cm-1 by measuring relative intensities of the ground and excited vibrational transitions. Variations in the inertia defect for each of the vibrational modes are compared with the results of the approximate calculation.

The Centimeter and Millimeter Microwave Spectrum of 1,1-Difluoro-2-Chloroethylene

1993 ◽  
Vol 48 (3) ◽  
pp. 514-518 ◽  
Author(s):  
Luis A. Leal ◽  
J. C. López ◽  
J. L. Alonso ◽  
A. Guarnieri
Keyword(s):  
Microwave Spectrum ◽  
Coupling Constants ◽  
Centrifugal Distortion ◽  
Frequency Range ◽  
Coupling Analysis ◽  
Rotational Spectra ◽  
First Order ◽  
Isotopic Species ◽  
Quadrupole Coupling ◽  
Centrifugal Distortion Constants

Abstract The rotational spectra of both 35Cl and 37Cl 1,1-difluoro-2-chloroethylene isotopomers have been measured in the frequency range 12-225 GHz. A first order quadrupole coupling analysis has been performed for both isotopic species. The calculated quadrupole coupling constants for the 37Cl species not previously reported are χaa = - 49.2 (2), χbb = 14.2 (1), and χcc = 28.7 (1). Accurate rotational constants, quartic and some sextic centrifugal distortion constants have also been determined for both isotopomers from the fit to the observed central frequencies.

Mikrowellenspektrum und rotationsspektroskopische Konstanten der Methylchlorsilane: CH3SiH2Cl, CH3SiD2Cl und CD3SiD2Cl / Microwave Spectrum and Rotational Spectroscopic Constants of Methyl-chloro-silane: CH3SiH2Cl, CH3SiD2Cl and CD3SiD2Cl

1975 ◽  
Vol 30 (11) ◽  
pp. 1441-1446
Author(s):  
W. Zeil ◽  
W. Braun ◽  
B. Haas ◽  
H. Knehr ◽  
F. Rückert ◽  
...  
Keyword(s):  
Microwave Spectrum ◽  
Coupling Constants ◽  
Spectroscopic Constants ◽  
Centrifugal Distortion ◽  
Rotational Constants ◽  
Microwave Spectra ◽  
Isotopic Species ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

The microwave spectra of the following isotopic species of Methyl-chloro-silane: CH3SiH2Cl, CH3SiD2 and CD3SiD2Cl have been measured and the rotational spectroscopic constants (rotational constants, centrifugal distortion constants and nuclear quadrupole coupling constants) have been determined

Effects of Centrifugal Distortion and Nuclear Quadrupole Coupling in the Microwave Spectrum of Vinyl Chloride

1971 ◽  
Vol 49 (2) ◽  
pp. 255-264 ◽  
Author(s):  
M. C. L. Gerry
Keyword(s):  
Vinyl Chloride ◽  
Microwave Spectrum ◽  
Coupling Constants ◽  
Centrifugal Distortion ◽  
First Order ◽  
Isotopic Species ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants ◽  
Infrared Data

Both a- and b-type rotational transitions have been measured up to J = 30 for the two most abundant isotopic species of vinyl chloride, in the frequency region 8–18 GHz. These have enabled refinement of the rotational and chlorine nuclear quadrupole coupling constants, and evaluation of all first order centrifugal distortion constants. From the quadrupole coupling constants it is concluded that the field gradient around the C—Cl bond is somewhat more symmetric than previously reported. A comparison is made between the centrifugal distortion constants obtained from the microwave spectrum and those calculated using infrared data.

The microwave spectrum and structure of bromine thiocyanate, BrSCN

1987 ◽  
Vol 65 (10) ◽  
pp. 2478-2488 ◽  
Author(s):  
H. M. Jemson ◽  
W. Lewis-Bevan ◽  
M. C. L. Gerry
Keyword(s):  
Force Field ◽  
Ground State ◽  
Structural Parameters ◽  
Microwave Spectrum ◽  
Coupling Constants ◽  
Centrifugal Distortion ◽  
Harmonic Force ◽  
Microwave Spectra ◽  
Quadrupole Coupling ◽  
State Average

The microwave spectra of 79BrSCN and 81BrSCN have been measured and analysed to give rotational, centrifugal distortion, and Br quadrupole coupling constants. The molecule has been shown unambiguously to be BrSCN rather than BrNCS. A harmonic force field has been determined from combined vibrational and distortion data. With structural parameters for the SCN chain transferred from S(CN)2, both effective and ground state average values for the BrS length and BrSC angle have been estimated. The Br quadrupole tensor has been diagonalized, and the BrS bond is shown not to be bent.

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