Force field calculations for ethanedial, butanedione and some cyclic 1,2-diketones with respect to the influence of the intercarbonyl dihedral angle on their vibrational frequencies

1991 ◽  
Vol 263 ◽  
pp. 123-132 ◽  
Author(s):  
Rolf Sander ◽  
Hans Bettermann
Keyword(s):  
Force Field ◽  
Dihedral Angle ◽  
Vibrational Frequencies ◽  
Force Field Calculations

On vibrational force field calculations

1991 ◽  
Vol 69 (11) ◽  
pp. 1672-1678 ◽  
Author(s):  
W. F. Murphy
Keyword(s):  
Force Field ◽  
Key Words ◽  
Force Fields ◽  
Vibrational Frequencies ◽  
Direct Access ◽  
Force Field Calculations ◽  
Harmonic Force ◽  
Normal Coordinate ◽  
Current Generation

A series of computer routines for performing normal coordinate calculations of harmonic vibrational frequencies is described. These are designed for operation on current-generation computers having direct-access storage. Example results are given for the chain isomer of disulfur difluoride. Key words: vibrational force field calculations, normal coordinate calculations, harmonic force fields.

Empirical force field calculations on sandalwood odor molecules

1987 ◽  
Vol 22 (5) ◽  
pp. 479-480 ◽  
Author(s):  
Anton Beyer ◽  
Peter Wolschann ◽  
Armin Becker ◽  
Gerhard Buchbauer ◽  
Karin Mraz
Keyword(s):  
Force Field ◽  
Force Field Calculations ◽  
Empirical Force Field ◽  
Empirical Force Field Calculations
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