Microwave and Millimeterwave Spectrum of Bromofluoroacetylene (Br—C≡C—F)

1982 ◽  
Vol 37 (12) ◽  
pp. 1449-1453 ◽  
Author(s):  
M. Andolfatto ◽  
B. Kleibömer ◽  
A. Guarnieri
Keyword(s):  
Dipole Moment ◽  
Quadrupole Coupling Constant ◽  
Rotational Constant ◽  
Natural Abundance ◽  
Coupling Constant ◽  
Centrifugal Distortion ◽  
Electrical Dipole ◽  
Electrical Dipole Moment ◽  
Quadrupole Coupling ◽  
Centrifugal Distortion Constants

AbstractThe microwave and millimeterwave spectra of Bromofluoroacetylene 79Br-C ≡ C-F and 81Br-C ≡ C-F in natural abundance have been investigated. The molecule has been found to be linear. The rotational constant, the centrifugal distortion constants Do, the Bromine quadrupole coupling constant and the electrical dipole moment have been determined.Some r0-structures have been calculated assuming different values for the C ≡ C distance.

scholarly journals Microwave and Millimeterwave Spectrum of Chlorofluoroacetylene (Cl—C≡C—F)

1981 ◽  
Vol 36 (8) ◽  
pp. 899-901 ◽  
Author(s):  
A. Guarnieri ◽  
M. Andolfatto
Keyword(s):  
Quadrupole Coupling Constant ◽  
Rotational Constant ◽  
Natural Abundance ◽  
Coupling Constant ◽  
Centrifugal Distortion ◽  
Quadrupole Coupling

Abstract The microwave and millimeterwave spectra of chlorofluoroacetylene 35 C1—C = C—F and 37 C1—C = C—F in natural abundance, have been investigated. The molecule has been found to be linear. The rotational constant, the centrifugal distortion constant Do and the chlorine quadrupole coupling constant have been determined. Some ro-structures have been calculated assuming different values for the C = C distance.

Improved Rotational Constants and Dipole Moment and a Nuclear Quadrupole Coupling Analysis of 2-Cyanothiophene and Dipole Moment of 2-Cyanofurane

1977 ◽  
Vol 32 (2) ◽  
pp. 152-155 ◽  
Author(s):  
J. Wiese ◽  
L. Engelbrecht ◽  
H. Dreizler
Keyword(s):  
Dipole Moment ◽  
Stark Effect ◽  
Dipole Moments ◽  
Quadrupole Coupling Constant ◽  
Rotational Constant ◽  
Coupling Constant ◽  
Frequency Range ◽  
Effect Analysis ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

Results of a microwave investigation of the molecules 2-Cyanothiophene and 2-Cyanofurane are reported. The microwave spectrum of 2-Cyanothiophene was examined in the frequency range of 13 -40 GHz mainly to get a more accurate rotational constant A from the assignment of μb-btransitions. From the resolved hyperfine structure due to nuclear quadrupole coupling of the 14N-nucleus the quadrupole coupling constant X+=Xbb + Xcc was determined for 2-Cyanothiophene. No information for X- was available from the measured transitions.From Stark effect studies the dipole moments were determined for both molecules. The nuclear quadrupole coupling as a perturbation of the second order Stark effect was included in the Stark effect analysis

Millimetre-wave spectrum of HC17O+. Experimental and theoretical determination of the quadrupole coupling constant of the 17O nucleus

2001 ◽  
Vol 79 (2-3) ◽  
pp. 359-366 ◽  
Author(s):  
L Dore ◽  
C Puzzarini ◽  
G Cazzoli
Keyword(s):  
Wave Spectrum ◽  
Quadrupole Coupling Constant ◽  
Basis Sets ◽  
Coupling Constant ◽  
Centrifugal Distortion ◽  
Millimetre Wave ◽  
Quadrupole Coupling ◽  
Self Consistent Field ◽  
Centrifugal Distortion Constants

The millimetre-wave spectrum of HC17O+ has been analyzed up to 348.2 GHz by recording the J = 2 [Formula: see text] 1 and J = 4 [Formula: see text] 3 rotational transitions. Present measurements and the previous detection of the J = 1 [Formula: see text] 0 transition carried out in this laboratory allowed us to determine accurate values of the rotational and centrifugal distortion constants, and of the nuclear quadrupole coupling (χ) and spin-rotation constants. Moreover, χ has been evaluated from the electric field gradient at the oxygen nucleus calculated by using the multiconfiguration self-consistent field approach plus subsequent multireference configuration interaction computation, employing basis sets of quadruple zeta quality. Excellent agreement with experiment has been obtained. In addition, the molecular dipole moment has been calculated at the same level of accuracy. PACS No.: 33.20Bx

The High Resolution Rotational Spectrum of Silylbromide, SiH381Br

1977 ◽  
Vol 32 (12) ◽  
pp. 1444-1449 ◽  
Author(s):  
K.-F. Dössel ◽  
D. H. Sutter
Keyword(s):  
High Resolution ◽  
Quadrupole Coupling Constant ◽  
Rotational Constant ◽  
Rotational Spectrum ◽  
Coupling Constant ◽  
Hyperfine Transitions ◽  
Quadrupole Coupling ◽  
Nuclear Shielding ◽  
Shielding Tensor ◽  
Centrifugal Distortion Constants

Abstract The microwave spectrum of SiH381Br has been reanalysed in the frequency range 8-40 GHz under high resolution. From 64 observed hyperfine transitions improved values for the rotational constant B = 4292646.2(4) kHz and the quadrupole coupling constant eqQ = 279825(5) kHz were obtained. Furthermore the centrifugal distortion constants DJ = 1.81(1) kHz and DJK = 29.19(4) kHz and the spin-rotation constants CN = -2.32(40) kHz and CK = -34.2(11) kHz were determined. From the values of CN and CK the 81Br nuclear shielding tensor is calculated. An improved value of ∣μ∣ - 1.319(8) D is given for the molecular electric dipole-moment.

Nitrogen-14 Nuclear Quadrupole Coupling and Centrifugal Distortion of Pivalonitrile

1986 ◽  
Vol 41 (11) ◽  
pp. 1307-1310
Author(s):  
Eckhard Fliege ◽  
Helmut Dreizler ◽  
A. Peter Cox
Keyword(s):  
Quadrupole Coupling Constant ◽  
Rotational Constant ◽  
Coupling Constant ◽  
Centrifugal Distortion ◽  
Nuclear Quadrupole Coupling Constant ◽  
Quadrupole Coupling ◽  
Constant E ◽  
Nuclear Quadrupole ◽  
Distortion Parameters ◽  
Cyano Compounds

The rotational transitions J' - J" = 1 - 0 , 2 - 1 , 3 - 2 , and 4 - 3 of pivalonitrile have been measured in the frequency range of 5 - 2 2 GHz with a microwave Fourier transform spectrometer. The 14N nuclear quadrupole coupling constant, e q Q, as well as the centrifugal distortion parameters, DJ and DJK, have been determined to be: e q Q = - 4.221(15) MHz; DJ = 0.349(56) kHz, DJK = - 3.68(15) kHz. The rotational constant B0 was fixed with high precision: B0 = 2749.9093(13) MHz. Nitrogen-14 quadrupole coupling in pivalonitrile is compared with that in other cyano compounds.

Gas-phase electron paramagnetic resonance spectrum and dipole moment of NF( 1 ∆)

1973 ◽  
Vol 332 (1590) ◽  
pp. 355-363 ◽  
Keyword(s):  
Dipole Moment ◽  
Gas Phase ◽  
Resonance Spectrum ◽  
Rotational Level ◽  
Quadrupole Coupling Constant ◽  
Rotational Constant ◽  
Coupling Constants ◽  
Paramagnetic Resonance ◽  
Quadrupole Coupling ◽  
Electron Paramagnetic

The gas-phase paramagnetic resonance spectrum of NF in the J = 2 rotational level of the 1 ∆ state has been studied, and the dipole moment in this state is found to be 0.37 ± 0.60D. The rotational constant previously determined from the electronic spectrum is shown to be consistent with the electron resonance results, and the 14 N quadrupole coupling constant e 2 qQ is 4.1 ± 0.2 MHz. The hyperfine coupling constants of the 14 N and 19 F nuclei are + 109.92 ± 0.14 and +758.06 ± 0.23 MHz respectively.

The Microwave Spectrum of Silylisothiocyanate, SiH3NCS

1977 ◽  
Vol 32 (5) ◽  
pp. 473-481 ◽  
Author(s):  
K.-F. Dössel ◽  
D. H. Sutter
Keyword(s):  
Dipole Moment ◽  
Stark Effect ◽  
Heavy Atom ◽  
Quadrupole Coupling Constant ◽  
Rotational Transition ◽  
Coupling Constant ◽  
Bending Vibration ◽  
Isotopic Species ◽  
Quadrupole Coupling ◽  
Atom Chain

Abstract The microwave spectra of 15N-and 13C-substituted SiH3NCS were recorded in the frequency region between 8 and 40 GHz. Combining the resulting rotational constants with values obtained previously for other isotopic species, the complete restructure of the heavy atom chain could be determined. This leads to the following rs-bond distances: rC-S = l-5745 Å, rN-C = 1.2208 Å, and rSi-N = 1.6725 Å. From Stark effect splittings the electric dipole moment of the most abun­dant species was determined for the ground vibrational state and for the first excited state of the lowest frequency bending vibration ν10 . The values are <ν10=0 | μz | ν10=0> = 2.38 + 0.02 D and <ν10=1, l=1| μz | ν10=1, l=1>=2.36 ±0.02D. The direction of the dipole moment is discussed. From the quadrupole hyperfinestructure of the J = 2→J′=3 rotational transition the 14N-quadrupole coupling constant could be determined as Xzz=0.75 MHz. The experimental results are compared to CNDO/2 calculations.

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