The formate anion: An ab initio study of its equilibrium structure, general harmonic force field and fundamental vibrational frequencies

1983 ◽  
Vol 104 (1-2) ◽  
pp. 9-22 ◽  
Author(s):  
A.R. Gregory ◽  
K.G. Kidd ◽  
G.W. Burton
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Equilibrium Structure ◽  
Vibrational Frequencies ◽  
Ab Initio Study ◽  
Harmonic Force

Experimental and ab Initio Equilibrium Structure and Harmonic Force Field of 1,2,5-Oxadiazole

2001 ◽  
Vol 207 (2) ◽  
pp. 224-237 ◽  
Author(s):  
J Vázquez ◽  
J Demaison ◽  
J.J López-González ◽  
James E Boggs ◽  
H.D Rudolph
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Equilibrium Structure ◽  
Harmonic Force

Comparison of STO-3G and 3-21G ab initio harmonic force fields for ethane, propane, dimethyl ether, and cyclobutane: effects of geometry and scaling on calculated frequencies, eigenvectors, and infrared absorption intensities

1988 ◽  
Vol 66 (5) ◽  
pp. 1318-1332 ◽  
Author(s):  
R. Anthony Shaw ◽  
Charles Ursenbach ◽  
Arvi Rauk ◽  
Hal Wieser
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Dimethyl Ether ◽  
Infrared Absorption ◽  
Force Fields ◽  
Vibrational Frequencies ◽  
Harmonic Force ◽  
Scaling Factors ◽  
Bond Lengths ◽  
Optimized Geometries

Ab initio harmonic force fields were calculated for ethane, propane, dimethyl ether, and cyclobutane at the STO-3G and 3-21G levels. The calculated frequencies, displacement eigenvectors, and calculated infrared absorption intensities were compared as they derive from force constants that were (i) unsealed; (ii) scaled to fit observed vibrational frequencies reported in the literature; (iii) evaluated at the optimized geometries; and (iv) evaluated at structures for which the bond lengths were corrected from the optimized geometries according to published procedures. A total of nine combinations of ab initio force field/reference geometry/G-matrix geometry were investigated for each of the four molecules. The ability of scaling factors as the only variables to predict vibrational parameters from STO-3G and 3-21G force fields was explored. Conditions were examined for which the scaling factors are satisfactorily transferable among different molecules.

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