Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

2013 ◽  
Vol 117 (32) ◽  
pp. 7019-7029 ◽  
Author(s):  
Evangelos Miliordos ◽  
Sotiris S. Xantheas
Keyword(s):  
Numerical Calculation ◽  
Vibrational Frequencies ◽  
Efficient Procedure ◽  
Internal Coordinates

On Centrifugal Distortion and Urey-Bradley Force Field of Chlorofluoromethane

1979 ◽  
Vol 34 (8) ◽  
pp. 954-956 ◽  
Author(s):  
A. I. Jaman ◽  
R. N. Nandi
Keyword(s):  
Force Field ◽  
Field Model ◽  
Vibrational Frequencies ◽  
Force Constants ◽  
Centrifugal Distortion ◽  
Normal Coordinate ◽  
Internal Coordinates ◽  
Centrifugal Distortion Constants ◽  
Coordinate Treatment ◽  
Good Agreement

Abstract A normal coordinate treatment of chlorofluoromethane has been performed in the Urey-Bradley force field model using the centrifugal distortion constants and the vibrational frequencies. Since the molecule has only one plane of symmetry (Cs), the symmetrized internal coordinates have not been used in the calculation. The effect of the angular redundancy has been rigorously treated and the derived force constants are in good agreement with those of other halogenated methane.

Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates

1995 ◽  
Vol 102 (8) ◽  
pp. 3188-3201 ◽  
Author(s):  
Charles F. Jackels ◽  
Zhen Gu ◽  
Donald G. Truhlar
Keyword(s):  
Reaction Path ◽  
Vibrational Frequencies ◽  
Internal Coordinates
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