An empirical force field for ethylenes

1970 ◽  
Vol 23 (5) ◽  
pp. 873
Author(s):  
K Ramaswamy ◽  
V Devarajan
Keyword(s):  
Force Field ◽  
Bond Length ◽  
Ethylene Molecule ◽  
Bond Force ◽  
Empirical Force Field ◽  
New Type

A new type of force field on the lines of the hybrid bond force field has been suggested, and it has been successfully applied to the case of the ethylene molecule. The value (∂r/∂λ)CH and (∂R/∂X)cc (variation of bond length with respect to variation in hybridization) has been found to be approximately equal to + 0.ll �.

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

Diels-alder reactions of tropylium ion. An empirical force field study

1990 ◽  
Vol 31 (16) ◽  
pp. 2255-2258
Author(s):  
George B. Clemans ◽  
R.G. Jacoby ◽  
M.S. Metzger
Keyword(s):  
Force Field ◽  
Field Study ◽  
Diels Alder ◽  
Empirical Force Field

C13 – a new empirical force field to characterize the mechanical behavior of carbyne chains

2020 ◽  
Vol 22 (2) ◽  
pp. 758-771 ◽  
Author(s):  
Bruno Faria ◽  
Carlos E. S. Bernardes ◽  
Nuno Silvestre ◽  
José N. Canongia Lopes
Keyword(s):  
Mechanical Properties ◽  
Force Field ◽  
Mechanical Behavior ◽  
Empirical Potential ◽  
Bond Alternation ◽  
Empirical Force Field

The C13 empirical potential is developed for accurate modeling of mechanical properties of carbyne specifically taking in account bond alternation.

Molecular Vibrations of Gallium Trichloride Monomer with Application of the Keating Bending

1985 ◽  
Vol 40 (7) ◽  
pp. 714-718 ◽  
Author(s):  
B. N. Cyvin ◽  
S. J. Cyvin ◽  
G. Diaz ◽  
T. Mogstad ◽  
E. Rytter
Keyword(s):  
Force Field ◽  
Field Approximation ◽  
Normal Coordinate ◽  
Frequency Shifts ◽  
Mean Amplitudes Of Vibration ◽  
Central Force Field ◽  
Valence Force Field ◽  
New Type ◽  
The Mean ◽  
Gallium Trichloride

The vibrational spectra and previous normal coordinate analyses of GaCl3 are reviewed. The valence force field (VFF), Keating force field (KFF) and central force field (CFF) are investigated, taking into account isotopic frequency shifts and the mass influence on Coriolis constants. It seems that KFF is an appropriate force field approximation. In its definition a new type of internal coordinates, the Keating's bending, is invoked. A final force Field is tentatively determined and used to calculate the mean amplitudes of vibration.

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