scholarly journals Structure and vibrational spectra of α-hydroxy isobutyric acid in the crystalline and glassy phases and isolated in inert gas matrixesElectronic supplementary information (ESI) available: Predicted geometries for high energy conformers of HIBA (Table S1), definition of symmetry coordinates used in the vibrational calculations (Table S2) and calculated spectra for the experimentally relevant conformers and potential energy distributions (Tables S3–S5). See http://www.rsc.org/suppdata/cp/b1/b110949a/

2002 ◽  
Vol 4 (9) ◽  
pp. 1555-1563 ◽  
Author(s):  
Susana Jarmelo ◽  
Rui Fausto
Keyword(s):  
Potential Energy ◽  
Vibrational Spectra ◽  
High Energy ◽  
Isobutyric Acid ◽  
Inert Gas ◽  
Supplementary Information ◽  
Energy Distributions ◽  
Symmetry Coordinates ◽  
Definition Of

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.

Phosphine–borane derivatives. 10. Vibrational spectra of the dimethylphosphine adducts of boron trihalides

1981 ◽  
Vol 59 (19) ◽  
pp. 2898-2908 ◽  
Author(s):  
John E. Drake ◽  
J. Lawrence Hencher ◽  
Layla N. Khasrou
Keyword(s):  
Structural Change ◽  
Solid State ◽  
Potential Energy ◽  
Force Field ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
Field Model ◽  
Adduct Formation ◽  
Molecular Symmetry ◽  
Energy Distributions

The infrared (200–4000 cm−1) and Raman (0–3100 cm−1) spectra of (CH3)2PHBX3, (CH3)2PDBX3, and (CD3)2PHBX3, where X = Cl, Br, I, have been recorded in solid state and in solutions at room temperature. The fundamentals have been assigned on the basis of Cs molecular symmetry. A modified Urey–Bradley force field model has been used in calculating the frequencies and potential energy distributions as well as the force constants. The (P—B) force constant was found to be consistent with the structural change upon adduct formation.

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