The potential function for the internal rotation and the derived potential energy distribution of the normal modes for 3-chloropropionyl chloride based on ab initio calculations

1999 ◽  
Vol 488 (1-3) ◽  
pp. 69-85 ◽  
Author(s):  
Hassan M. Badawi ◽  
Wolfgang Förner
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Potential Function ◽  
Normal Modes ◽  
Potential Energy Distribution

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−.

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

Potential function of internal rotation for isoprene from ab initio calculations and experimental data

1985 ◽  
Vol 130 (3-4) ◽  
pp. 355-359 ◽  
Author(s):  
Yu.N. Pachenko ◽  
V.I. Pupyshev ◽  
A.V. Abramenkov ◽  
M. Traetteberg ◽  
S.J. Cyvin
Keyword(s):  
Experimental Data ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Potential Function

Vibrational Spectra of bis-(Maleonitrile Dithiolato)Ni(ii) Anion

1971 ◽  
Vol 25 (2) ◽  
pp. 207-211 ◽  
Author(s):  
Lakshmi P. Bhaskara Rao ◽  
Umesh Agarwala
Keyword(s):  
Double Bond ◽  
Potential Energy ◽  
Energy Distribution ◽  
Vibrational Spectra ◽  
Normal Modes ◽  
Potential Energy Distribution ◽  
Normal Coordinate ◽  
Double Bond Character ◽  
Plane Normal ◽  
Bond Character

The in-plane normal modes of bis-(maleonitriledithiolato)Ni(ii) anion have been assigned on the basis of the normal coordinate analysis. The potential energy distribution among various internal coordinates indicates a large amount of vibrational mixing. The value of K (C–S) suggests a considerable amount of double bond character.

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