Influence of random errors on the determination of the molecular parameters in gas electron diffraction

1974 ◽  
Vol 15 (3) ◽  
pp. 319-324
Author(s):  
V. S. Mastryukov ◽  
O. V. Dorofeeva
Keyword(s):  
Electron Diffraction ◽  
Gas Electron Diffraction ◽  
Random Errors ◽  
Molecular Parameters

Strukturbestimmung von Chlorfluorthiocarbonyl durch Elektronenbeugung / The Structure of Thiocarbonyl-chloro-fluoride as determined by Gas-Electron-Diffraction

1975 ◽  
Vol 30 (4) ◽  
pp. 549-553 ◽  
Author(s):  
F. Gleisberg ◽  
A. Haberl ◽  
W. Zeil
Keyword(s):  
Electron Diffraction ◽  
Experimental Determination ◽  
Least Squares ◽  
Qualitative Agreement ◽  
Gas Electron Diffraction ◽  
Mean Square ◽  
Rotational Constants ◽  
Valence Force ◽  
Experimental Values

Abstract Gas electron diffraction (GED) intensities of CSFCl were measured and resulted in an ra- structure of this molecule. An rav-structure was obtained by combining our GED-data and the rotational constants reported by Kohrmann and Zeil. Both structures were found to be consistent within their uncertainties. The planar structure of CSFCl has been confirmed. A least squares analysis resulted in the following rg-distances and bond angles: r(C-Cl) =1.7178±0.0009 Å, r(C=S) =1.5931 ±0.0008 Å, r(C-F) =1.3387±0.0014 Å, ∢ S = (C-Cl)=127.28 ± 0.09°, ∢(S=C-F)= 123.58 ±0.12°.Inclusion of rotational constants into the GED-analysis allowed an experimental determination of all mean square amplitudes (MSA). We have used the valence force constants obtained by Kohrmann to evaluate the MSA theoretically. Qualitative agreement was found between the theoretical and experimental values of the MSA.

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