Study of the C-D Stretching Vibration Bands v1 of DCCF and DCCBr

1974 ◽  
Vol 29 (5) ◽  
pp. 698-701 ◽  
Author(s):  
Mikko Huhanantti
Keyword(s):  
Ground State ◽  
Force Constants ◽  
Centrifugal Distortion ◽  
Vibrational States ◽  
Rotational Constants ◽  
Stretching Vibration ◽  
Geometrical Data ◽  
Experimental Values ◽  
Centrifugal Distortion Constants

Abstract The rotational structures of the ν1 bands of the deuterated monohaloacetylenes DCCF and DCCBr were investigated. The rotational constants B in the ground state and in the vibrational states involved were obtained. The centrifugal distortion constants D were calculated from the force constants and the geometrical data, too. The results D = 8.7 x 10-8 cm-1 for DCCF and D = 1.9 x 10-8 cm-1 for DCCBr are compatible with the experimental values (12 ± 4) x 10-8 cm-1 and(2±2) x 10-8 cm-1, respectively.

scholarly journals Determination of stretching force constants of weakly bound dimers from centrifugal distortion constants

1985 ◽  
Vol 63 (7) ◽  
pp. 1477-1479 ◽  
Author(s):  
D. J. Millen
Keyword(s):  
Force Constants ◽  
Centrifugal Distortion ◽  
Weakly Bound ◽  
Rotational Constants ◽  
Weak Bond ◽  
Centrifugal Distortion Constants

Expressions are derived from which stretching force constants for the weak bond in weakly bound dimers may be evaluated directly from observed rotational constants and centrifugal stretching distortion constants.

Theoretical calculation of the low-lying electronic states of the LaH molecule

2014 ◽  
Vol 92 (9) ◽  
pp. 855-861 ◽  
Author(s):  
Salman Mahmoud ◽  
Mahmoud Korek
Keyword(s):  
Potential Energy ◽  
Internuclear Distance ◽  
Ground State ◽  
Electronic States ◽  
Electronic Energy ◽  
Centrifugal Distortion ◽  
Harmonic Frequency ◽  
Rotational Constants ◽  
Centrifugal Distortion Constants ◽  
First Time

The potential energy curves of the low-lying electronic states of the LaH molecule are reported via the CASSCF method with multireference calculations (single and double excitations with Davidson corrections). Twenty-four low-lying electronic states of the LaH molecule in the representation 2s+1Λ(+/−) below 20 000 cm−1 were investigated along with five lower electronic states in the Ω representation. The harmonic frequency ωe, the equilibrium internuclear distance Re, the rotational constants Be, and the electronic energy with respect to the ground state Te were calculated for these states. Twelve new electronic states are investigated in the present work for the first time that have not yet been observed experimentally. Using the canonical functions approach, the eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constants Dv, and the abscissas of the turning points Rmin and Rmax were calculated for the investigated electronic states up to vibrational level v = 43.

Infrared spectrum of the fundamental ν1 of deutero-isocyanic acid

1981 ◽  
Vol 59 (10) ◽  
pp. 1313-1326 ◽  
Author(s):  
D. A. Steiner ◽  
S. R. Polo ◽  
T. K. McCubbin Jr. ◽  
K. A. Wishah
Keyword(s):  
High Resolution ◽  
Infrared Spectrum ◽  
Isocyanic Acid ◽  
Centrifugal Distortion ◽  
Rotational Constants ◽  
Fundamental Band ◽  
Band Origin ◽  
Stretching Vibration ◽  
Centrifugal Distortion Constants ◽  
First Time

The ν1 fundamental band of DNCO has been observed for the first time under high resolution. The band origin for this deuterium–nitrogen stretching vibration is found to be at 2637.198 cm−1, rather distant from the previously reported value of 2634.9 cm−1. Eighteen subbands have been analyzed and term values for both ground and ν1 states with K up to 6 have been obtained. Effective rotational constants Bν and centrifugal distortion constants Dν and Hν have also been determined. Interaction is observed with the 2ν3 vibration which has a band origin around 2640 cm−1. Interesting perturbations are observed for the K = 0 and K = 4 levels of ν1.

Microwave spectrum and molecular structure of the HS2 radical

1994 ◽  
Vol 72 (11-12) ◽  
pp. 954-962 ◽  
Author(s):  
Satoshi Yamamoto ◽  
Shuji Saito
Keyword(s):  
Zero Point ◽  
Force Constants ◽  
Spectral Lines ◽  
Centrifugal Distortion ◽  
Harmonic Force ◽  
Rotational Constants ◽  
Anharmonic Constants ◽  
Microwave Spectrometer ◽  
Centrifugal Distortion Constants ◽  
Space Cell

Rotational spectral lines of the HS2 and DS2 radicals in the 2A″ ground electronic state are detected by a source-modulation microwave spectrometer combined with a free-space cell. The HS2 radical is produced in the cell by discharging a pure H2S gas. The spectrum of DS2 is observed by using a mixture of H2S and D2. The rotational constants, the centrifugal distortion constants, the spin-rotation interaction constants with their centrifugal distortion corrections, and the hyperfine interaction constants for the hydrogen nucleus are determined by least-squares analyses. The harmonic force constants are evaluated from the observed centrifugal distortion constants in combination with the vibrational frequencies reported previously. The zero-point average structure of HS2 is determined from the observed rotational constants of HS2 and DS2 with the aid of the harmonic force constants: rz(S—S) = 1.9650 (7) Å, rz (S—H) = 1.362 (3) Å, and αz (HSS) = 101/7 (4)° (1 Å = 10−10 m). The equilibrium distances for the S—S and S—H bonds are derived to be 1.9606 (7) Å and 1.352 (3) Å, respectively, by assuming the anharmonic constants of the corresponding diatomic molecules.

Vibrational Analysis of SnCl4N and SnBr4N

1981 ◽  
Vol 36 (6) ◽  
pp. 630-633
Author(s):  
V. Sengodan ◽  
K. G. Srinivasacharya
Keyword(s):  
Secular Equation ◽  
Vibrational Analysis ◽  
Force Constants ◽  
Coupling Constants ◽  
Coriolis Coupling ◽  
Centrifugal Distortion ◽  
Molecular Constants ◽  
Mean Amplitudes Of Vibration ◽  
Experimental Values ◽  
Centrifugal Distortion Constants

Abstract The kinetic constants method is applied to evaluate a fresh set of force constants in case of SnCl4N and SnBr4N, using recent vibrational frequencies. Certain simplifying considerations involving molecular dynamics are made use of in solving the secular equation. The calculated kinetic and force constants are utilised to evaluate other molecular constants, namely mean amplitudes of vibration, Coriolis coupling constants and centrifugal distortion constants. The calculated mean amplitudes of vibration of the Sn-Br bond (SnBr4N) are within the range of the available experimental values (SnBr4)

The Ground State Microwave Spectrum and Dipole Moment of 2-Isocyano-Propane

1989 ◽  
Vol 44 (7) ◽  
pp. 680-682 ◽  
Author(s):  
Michael Krüger ◽  
Helmut Dreizler
Keyword(s):  
Fourier Transform ◽  
Dipole Moment ◽  
Ground State ◽  
Stark Effect ◽  
Microwave Spectrum ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Total Dipole Moment ◽  
Rotational Constants ◽  
Centrifugal Distortion Constants

Abstract The ground state rotational spectrum of 2-isocyano-propane is assigned. The rotational constants and the quartic centrifugal distortion constants are determined by Microwave Fourier Transform (MWFT) Spectroscopy. The analysis of the Stark effect leads to a total dipole moment of 4.055(1) D.

Millimeterwave Spectrum and Centrifugal Distortion Analysis of Fluoroacetonitrile in the Ground State

1984 ◽  
Vol 39 (9) ◽  
pp. 853-857 ◽  
Author(s):  
Antonio Guarnieri ◽  
Gerhard Tolkmit
Keyword(s):  
Ground State ◽  
Centrifugal Distortion ◽  
Rotational Constants ◽  
Distortion Analysis ◽  
Centrifugal Distortion Constants

The millimeterwave spectrum of fluoroacetonitrile (CH2FCN) in the ground state has been investigated in the region between 50 and 150 GHz. The transitions have been fitted to a Hamiltonian using three rotational constants, five quartic and seven sextic centrifugal distortion constants in the symmetric top reduction by van Eijck and Typke and in the s-reduction of Watson. Further Watson's "determinable constants" have been calculated.

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