Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration

2021 ◽  
pp. 107976
Author(s):  
Vahidreza Darugar ◽  
Mohammad Vakili ◽  
Sayyed Faramarz Tayyari ◽  
Fadhil S. Kamounah
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Potential Energy Distribution ◽  
Vibrational Assignment ◽  
Theoretical Predictions

The Vibrational Spectrum and Urey-Bradley Force Constants of the Trifluoromethyltrifluoroborate(1-) Anion

1973 ◽  
Vol 27 (3) ◽  
pp. 209-213 ◽  
Author(s):  
John F. Jackovitz ◽  
Charles E. Falletta ◽  
James C. Carter
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Energy Distribution ◽  
Force Field ◽  
Raman Spectra ◽  
Normal Modes ◽  
Force Constants ◽  
Potential Energy Distribution ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate

Infrared and Raman spectra for (K+) (CF3BF3−) have been obtained from 4000 to 50 cm−1. Spectral assignments were made on the basis of C3v symmetry using both 10B and 11B compounds. In addition, a normal coordinate analysis was performed to obtain the potential energy distribution of the normal modes. A Urey-Bradley type force field was used, and force constants obtained for the CF3 and BF3 groupings were compared to those in C2F6 and BF4−.

Schwingungsberechnungen des Hexathiometadiphosphatanions P2S62-

1988 ◽  
Vol 43 (5) ◽  
pp. 494-496 ◽  
Author(s):  
Lothar Ohse ◽  
Wolfgang Brockner
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Force Field ◽  
Field Potential ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Potential Energy Distribution ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
Initial Force

A normal coordinate analysis for the Hexathiometadiphosphate anion P2S62- was performed, based on a simple initial force field. The force field was refined by adjusting the symmetry force constants to approximate the observed frequencies. The final force field, potential energy distribution (PED) and mean amplitudes of vibration are also given. Based on the normal coordinate analysis a new assignment of the P2S62- frequencies is proposed.

Vibrations of a Cage-like Molecule, P4S3: Some Theoretical Aspects

1981 ◽  
Vol 36 (7) ◽  
pp. 774-777 ◽  
Author(s):  
S. J. Cyvin ◽  
B. N. Cyvin ◽  
M. Somer ◽  
W. Brockner
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Force Field ◽  
Normal Modes ◽  
Potential Energy Distribution ◽  
Symmetry Coordinates ◽  
Method Of Fragments ◽  
Compliance Matrices

Abstract Two independent symmetry coordinate sets for P4S3 are developed, starting from the "method of fragments". A simple, approximate force field is expressed in terms of the two sets of symmetry coordinates, and the corresponding compliance matrices are given. The invariance of compliants is demonstrated. The potential energy distribution (PED) is discussed. An example is shown where the PED terms are clearly inadequate for the description of normal modes. A general warning against the interpretation of the PED in terms of such descriptions for cage-like structures seems to be warranted. V ib r a tio n s o f a C a g e -lik e M o le c u le , P 4S3 : S o m e T h e o r e tic a l A sp e c ts

The Characteristic Pattern of Thioamides in Infrared and Raman Spectra

1978 ◽  
Vol 32 (1) ◽  
pp. 101-105 ◽  
Author(s):  
H. O. Desseyn ◽  
B. J. van der Veken ◽  
M. A. Herman
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Functional Groups ◽  
Raman Spectra ◽  
Characteristic Pattern ◽  
Potential Energy Distribution ◽  
Infrared And Raman Spectra ◽  
Pattern Characteristic

A number of simple products, containing the thioamide functional groups, have been investigated in infrared and Raman spectra; from the average appearance and potential energy distribution values, a pattern characteristic for the thioamide groups has been given.

scholarly journals Effect of Potential Energy Distribution on the Melting of Clusters

2001 ◽  
Vol 86 (6) ◽  
pp. 999-1002 ◽  
Author(s):  
Young Joo Lee ◽  
Eok-Kyun Lee ◽  
Sehun Kim ◽  
R. M. Nieminen
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Potential Energy Distribution
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