Performance of the reduced-size polarized Z3PolX basis set in calculations of vibrational polarizabilities, infrared, and Raman intensities: Application to formaldehyde molecule

2005 ◽  
Vol 104 (5) ◽  
pp. 660-666 ◽  
Author(s):  
Robert Zaleśny ◽  
Wojciech Bartkowiak
Keyword(s):  
Basis Set ◽  
Formaldehyde Molecule ◽  
Raman Intensities ◽  
Infrared And Raman Intensities

Effective bond charges from infrared and Raman intensities

1997 ◽  
Vol 408-409 ◽  
pp. 57-62 ◽  
Author(s):  
B. Galabov ◽  
T. Dudev ◽  
S. Ilieva
Keyword(s):  
Raman Intensities ◽  
Infrared And Raman Intensities

Low-Frequency Infrared Spectra of Aliphatic Monocarboxylic Acids

1968 ◽  
Vol 22 (4) ◽  
pp. 286-294 ◽  
Author(s):  
J. E. Saunders ◽  
F. F. Bentley ◽  
J. E. Katon
Keyword(s):  
Infrared Spectra ◽  
Low Frequency ◽  
Pure Liquid ◽  
Vibrational Modes ◽  
Monocarboxylic Acids ◽  
Strongly Coupled ◽  
Dimer Structure ◽  
Raman Intensities ◽  
Infrared And Raman Intensities

The infrared spectra of a number of aliphatic monocarboxylic acids in the 350–50 cm−1 range are reported and several consistencies in band frequencies noted. An attempt to assign the low frequency vibrational modes of some of the simpler acids has been made based on infrared and Raman intensities. It is concluded that these molecules consist of relatively strongly coupled dimer molecules in the pure liquid and that the spectra reflect this dimer structure.

Raman intensity calculations with the CNDO method. Part III: N,N-dimethylamide – water complexes

1985 ◽  
Vol 63 (7) ◽  
pp. 1365-1371 ◽  
Author(s):  
Eduard D. Schmid ◽  
Eleonore Brodbek
Keyword(s):  
Normal Modes ◽  
Basis Set ◽  
Water Model ◽  
Raman Intensity ◽  
Solvent Interactions ◽  
Molecular Systems ◽  
Scattering Coefficients ◽  
Intensity Calculations ◽  
Stretching Vibration ◽  
Raman Intensities

Absolute differential Raman scattering coefficients of hydrogen bondedN,N-dimethylformamide (DMF) – water complexes and a N,N-dimethylacetamide (DMA) – water complex are calculated with a variational method within the CNDO approximation using an extended basis set. Changes of Raman intensities caused by intermolecular interactions are modeled in our Raman intensity calculations and the calculated intensities of the amide I (C=O stretching), OCN bending, and N—(Me)2 stretching vibration of the DMF (and DMA) – water complexes are compared with the experimental absolute Raman intensities of DMF and DMA dissolved in water. The calculated Raman intensities of characteristic normal modes of DMF and DMA and their 1:2 amide – water model are in good agreement with the experimental data. The results show that it is possible to obtain qualitative information on solute – solvent interactions from Raman intensity calculations of complex molecular systems like hydrated DMF and DMA.

Méthode tensorielle de calcul des intensités de diffusion hyper-Raman d'une molécule XY4 tétraédrique

1978 ◽  
Vol 56 (12) ◽  
pp. 1577-1593 ◽  
Author(s):  
E. Pascaud ◽  
G. Poussigue
Keyword(s):  
Light Scattering ◽  
High Power ◽  
Raman Effect ◽  
Pulsed Lasers ◽  
Raman Transitions ◽  
Wave Numbers ◽  
Raman Intensities ◽  
Tetrahedral Molecules ◽  
Nonlinear Light Scattering ◽  
Infrared And Raman Intensities

The development of high power pulsed lasers has permitted the observation of nonlinear light scattering phenomena, in particular the molecular hyper-Raman effect. The wave numbers of hyper-Raman transitions can be predicted simply from the energy differences between known levels. For the intensities, however, it is necessary to devise a well-adapted method of calculation.Hilico, Berger, and Loete have developed a tensor formalism in the (m)O(3) × (F)O(3) group, for the calculation of microwave, infrared, and Raman intensities from XY4 tetrahedral molecules. In this paper, we extend the formalism to a G × (F)O(3) subgroup and make it applicable to the case of hyper-Raman transitions.A general expression for the hyper-Raman intensities of any molecule is given. In the case of XY4 tetrahedral molecules, where a tensor extension to the (m)O(3) × (F)O(3) group is possible, we give the intensity formulas line by line and band by band for the simplest cases.[Journal translation]

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