Vibrational spectra and potential energy distributions for 3-cyclopropenecarboxaldehyde by density functional and normal coordinate calculations

2000 ◽  
Vol 507 (1-3) ◽  
pp. 207-215 ◽  
Author(s):  
H.M Badawi ◽  
W Förner
Keyword(s):  
Potential Energy ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Normal Coordinate ◽  
Energy Distributions

Schwingungsberechnungen der Species Ti2Cl102− , Ti2Cl9− und TiCl5− / Molecular Vibration Analysis of Ti2Cl102− , Ti2Cl9− and TiCl5−

1979 ◽  
Vol 34 (3) ◽  
pp. 362-368 ◽  
Author(s):  
A. F. Demiray ◽  
W. Brockner ◽  
B. N. Cyvin ◽  
S. J. Cyvin
Keyword(s):  
Potential Energy ◽  
Matrix Method ◽  
Vibration Analysis ◽  
Molecular Model ◽  
Molecular Vibration ◽  
Normal Coordinate ◽  
Energy Distributions ◽  
Mean Amplitudes Of Vibration ◽  
Symmetry Coordinates ◽  
The Mean

AbstractNormal coordinate analyses of the chlorotitanate ions Ti2Cl102−Ti2Cl9− - and TiCl5− have been carried out following Wilson's FG matrix method. The final force constants are given in terms of symmetry coordinates, which are thoroughly specified for a Ti2Cl9− molecular model. Assignments of the vibrational frequencies of the title compounds are proposed, and the corresponding potential energy distributions are given. The final force fields were used to calculate the mean amplitudes of vibration, of which those of TiCl5− and selected values of Ti2Cl102− andTi2Cl9− are reported.

The Infrared and Raman Spectra of Trifluoronitrosomethane

1974 ◽  
Vol 52 (18) ◽  
pp. 3149-3157 ◽  
Author(s):  
Herbert F. Shurvell ◽  
Shiv C. Dass ◽  
Robert D. Gordon
Keyword(s):  
Raman Spectrum ◽  
Infrared Spectrum ◽  
Potential Energy ◽  
Internal Rotation ◽  
Condensed Phase ◽  
Infrared And Raman Spectra ◽  
Vibrational Assignment ◽  
Normal Coordinate ◽  
Energy Distributions ◽  
Torsional Mode

The infrared spectrum of gaseous CF3NO has been studied in the region 4000–35 cm−1. The infrared spectrum of the condensed phase has also been recorded and a complete vibrational assignment is proposed. Attempts to record the Raman spectrum have been hampered by photolysis. A frequency of 50 cm−1 for the CF3 torsional mode has been estimated from combination and hot bands. This corresponds to a barrier to internal rotation of approximately 425 cal/mol (150 cm−1). A normal coordinate analysis has been carried out and potential energy distributions, and valence and symmetry force constants are reported.

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