Vibrational frequencies, force constants, mean amplitudes, shrinkage effects, and Coriolis constants for CF3C≡CX (where X = Cl, Br, and I)

1973 ◽  
Vol 26 (2) ◽  
pp. 269 ◽  
Author(s):  
E Augdahl ◽  
E Kloster-Jensen ◽  
V Devarajan ◽  
SJ Cyvin
Keyword(s):  
Force Fields ◽  
Vibrational Frequencies ◽  
Force Constants ◽  
Coupling Constants ◽  
Coriolis Coupling ◽  
Harmonic Force ◽  
Mean Amplitudes Of Vibration

Harmonic force fields are developed for 1-chloro-, 1-bromo-, and 1- iodo-3,3,3-trifluoropropyne on the basis of recent infrared and Raman data. Calculated mean amplitudes of vibration, Bastiansen-Morino shrinkage effects, and Coriolis coupling constants are reported.

Kraftkonstanten, mittlere Schwingungsamplituden, Coriolis-Kopplungskonstanten und thermodynamische Funktionen der Moleküle WOCl4 und WOBr4 / Force Constants, Mean Amplitudes, Coriolis Coupling Constants, Thermodynamic Functions, WOCl4 , WOBr4

1974 ◽  
Vol 29 (4) ◽  
pp. 620-623 ◽  
Author(s):  
W. Brockner ◽  
H. Hovdan ◽  
S. J. Cyvin
Keyword(s):  
Thermodynamic Functions ◽  
Ideal Gas ◽  
Force Constants ◽  
Coupling Constants ◽  
Coriolis Coupling ◽  
Mean Amplitudes Of Vibration ◽  
Amplitude Correction ◽  
Different Temperatures ◽  
Harmonic Oscillator Approximation ◽  
The Mean

A normal co-ordinate analysis of the molecules W 0Cl4 and WOBr4 has been carried out following W ilson’s FG matrix method. Valence force constants based on known (WOCl4) and estimated (WOBr4) molecular parameters have been evaluated. The results support the assignment of the known Raman spectra of W0Cl4 . Also the mean amplitudes of vibration and the perpendicular amplitude correction coefficients K have been computed for the temperatures T = 0 and T = 298 °K. Furthermore the Coriolis coupling constants of the ζz(EaxEb)- type have been determined. Some thermodynamic functions have also been calculated for an ideal gas state at one atmosphere pressure and different temperatures using the rigid rotor harmonic oscillator approximation.

scholarly journals Mean Amplitudes of Vibration, Force Constants and Coriolis Coupling Constants of ZXY2(C2v) and ZXY3(C3v) Type Molecules and Ions

1968 ◽  
Vol 23 (10) ◽  
pp. 1656-1660 ◽  
Author(s):  
A. Müller ◽  
B. Krebs ◽  
A. Fadini ◽  
O. Glemser ◽  
S. J. Cyvin ◽  
...  
Keyword(s):  
Force Constants ◽  
Coupling Constants ◽  
Coriolis Coupling ◽  
Mean Amplitudes Of Vibration

For a large number of ZXY3(C3v) and ZXY2(C2v) molecules and ions symmetry force constants, mean amplitudes of vibration for bonded and nonbonded distances and Coriolis coupling constantshave been calculated.

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)

Molecular Constants of GeCl4 and SnCl4 from Coriolis Coupling Constants and an Appraisal of the Accuracy of the Method in Determining Force Fields, Mean Amplitudes and Shrinkage

1968 ◽  
Vol 23 (5) ◽  
pp. 703-708 ◽  
Author(s):  
R. Kebabçioglu ◽  
A. Müller ◽  
C. J. Peacock ◽  
L. Lange
Keyword(s):  
Force Field ◽  
Force Fields ◽  
Coupling Constants ◽  
Coriolis Coupling ◽  
Molecular Constants ◽  
Mean Amplitudes Of Vibration ◽  
Raman Intensities ◽  
Good For

The Coriolis Coupling constants of GeCl4 and SnCl4 are obtained from the contours of the ν4 bands and used to determine the force fields. From consideration of these and that previously reported for SiCl4 it is shown that even relatively inaccurate Coriolis constants can yield better force fields and Bastiansen-Morino shrinkage effects than experimental mean amplitudes of vibration; but that for SnCl4 , because of significant differences between usually valid approximate force fields and the Coriolis constant fixed one, a wrong value of the constant may have been obtained.It is also shown that the force field obtained from Vol’kenshtein’s theory of absolute Raman intensities is not very good for GeCl4 and wildly inaccurate for SnCl4 .

Molecular Force Fields of Some Selenium and Telurium Hexahalide Ions

1970 ◽  
Vol 25 (4) ◽  
pp. 566-569
Author(s):  
M. N. Avasthi ◽  
M. L. Mehta
Keyword(s):  
Matrix Method ◽  
Force Fields ◽  
Force Constants ◽  
Mean Amplitudes Of Vibration ◽  
Molecular Force

Abstract Wilson's GF matrix method has been used to evaluate all the seven independent force constants of some XY6 type ions using Müller's mathematical constraint. Mean amplitudes of vibration and Bastiansen-Morino shrinkages have also been calculated for these ions.

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