Vibrational Analysis of a Strongly Correlated System, Pentamethine Streptocyanine Dye, Based on Observed Infrared and Raman Spectra and Density Functional Calculations

1998 ◽  
Vol 102 (43) ◽  
pp. 8413-8421 ◽  
Author(s):  
Kazuhiko Furuya ◽  
Yoshio Inagaki ◽  
Hajime Torii ◽  
Yukio Furukawa ◽  
Mitsuo Tasumi
Keyword(s):  
Raman Spectra ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Strongly Correlated ◽  
Infrared And Raman Spectra ◽  
Strongly Correlated System

Low-Frequency Vibrations ofall-trans-Retinal:  Far-Infrared and Raman Spectra and Density Functional Calculations

1998 ◽  
Vol 102 (12) ◽  
pp. 2131-2136 ◽  
Author(s):  
Francesco Luigi Gervasio ◽  
Gianni Cardini ◽  
Pier Remigio Salvi ◽  
Vincenzo Schettino
Keyword(s):  
Raman Spectra ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Low Frequency ◽  
Far Infrared ◽  
Infrared And Raman Spectra

Infrared and Raman Spectra of 2,3-, 2,4-, and 2,5-Dimethylbenzonitriles

1986 ◽  
Vol 40 (7) ◽  
pp. 933-939 ◽  
Author(s):  
T. V. K. Sarma
Keyword(s):  
Raman Spectra ◽  
Vibration Mode ◽  
Point Group ◽  
Vibrational Analysis ◽  
Infrared And Raman Spectra

The infrared and Raman spectra of 2,3-, 2,4-, and 2,5-dimethylbenzonitriles are recorded in the regions 400 to 4000 cm−1 and 100 to 4000 cm−1, respectively. Depolarization measurements are also undertaken. Assuming a C, point group for all the molecules, vibrational analysis is carried out. The frequencies of the umbrella vibration (mode 11) are calculated, and the calculated values agree very well with the observed values.

Symmetry Coordinates and Tentative Force Field Analysis of a PMo12O40 Model with the Keggin Structure

1976 ◽  
Vol 31 (12) ◽  
pp. 1589-1600 ◽  
Author(s):  
Lennart Lyhamn ◽  
S. J. Cyvin ◽  
B. N. Cyvin ◽  
J. Brunvoll
Keyword(s):  
Experimental Data ◽  
Force Field ◽  
Force Constant ◽  
Raman Spectra ◽  
Vibrational Analysis ◽  
Field Analysis ◽  
Infrared And Raman Spectra ◽  
Symmetry Coordinates ◽  
Force Field Analysis ◽  
Complex Ion

Abstract A complete vibrational analysis is performed for the 53 atomic PMo12O40 model of Td symmetry. The symmetry coordinates are classified into those of (a) ligand vibrations, (b) framework-ligand couplings, (c) framework vibrations, and (d) interligand vibrations. Simple valence force fields are estimated, and the influence of inclusion of redundancies on the calculated frequencies and symmetry force constants is investigated. Comments are made on calculated symmetry force constant values up to 345 mdyne/Å. Vibrational frequencies are calculated for the Mo3O7 and Mo3O13 units and for the PMo12O403- complex ion. For the latter compound the calculated values are compared with experimental data from infrared and Raman spectra.

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