The Central Force Model for Additive Molecular Properties

1951 ◽  
Vol 19 (1) ◽  
pp. 140-141 ◽  
Author(s):  
H. J. Bernstein
Keyword(s):  
Molecular Properties ◽  
Central Force ◽  
Force Model

scholarly journals The Dependence of the Internal Vibrational Frequencies of Liquid Water on Central Force Potentials

1983 ◽  
Vol 38 (2) ◽  
pp. 206-213 ◽  
Author(s):  
G. Jancsó ◽  
P. Bopp
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Liquid Water ◽  
Md Simulations ◽  
Vibrational Frequencies ◽  
Central Force ◽  
Intramolecular Interactions ◽  
Force Model ◽  
Harmonic Force ◽  
Anharmonic Force

Abstract The differences in the liquid phase internal vibrational frequencies of water, obtained from molecular dynamics (MD) simulations, between the two versions of the central force model of Rahman and Stillinger (CF1 and CF2) are investigated by employing the theory of Buckingham on solvent effects. It is found that the differences can be essentially accounted for by the different O-H stretching cubic anharmonic force constants of CF1 and CF2. A significantly improved agreement between the results of MD simulations and spectroscopically observed liuqid phase frequencies could be achieved by using a harmonic force field, supplemented by a cubic stretching force constant, for the intramolecular interactions of water, and the CF2 potential for the intermolecular interactions.

Study of a central force model for liquid water by molecular dynamics

1975 ◽  
Vol 63 (12) ◽  
pp. 5223-5230 ◽  
Author(s):  
A. Rahman ◽  
F. H. Stillinger ◽  
H. L. Lemberg
Keyword(s):  
Molecular Dynamics ◽  
Liquid Water ◽  
Central Force ◽  
Force Model

ON THE THERMAL EXPANSION OF METALS AT LOW TEMPERATURES

1961 ◽  
Vol 39 (2) ◽  
pp. 263-271 ◽  
Author(s):  
G. K. Horton
Keyword(s):  
Thermal Expansion ◽  
Elastic Constants ◽  
Lattice Dynamics ◽  
Nearest Neighbor ◽  
Force Constants ◽  
Central Force ◽  
Force Model ◽  
Lattice Thermal Expansion ◽  
Interionic Potential ◽  
The Ideal

A theory is developed which correlates the thermal expansion of crystals to the anharmonicity introduced into Born's lattice dynamics by allowing the force constants of the crystal to vary with volume. This is achieved by identifying the force constants with the elastic constants of the crystal by the method of long waves. It is then assumed that it is primarily the volume dependence of the elastic constants that give rise to their temperature variation. A central force nearest and next-nearest neighbor force model analogous to Leighton's is applied to copper. The values of the lattice thermal expansion coefficient and of Grüneisen's parameter are given as a function of the temperature and found to agree quite well with the latest experimental results. It is pointed out that the description of the interionic potential in metals by a two-body central force is certainly a serious oversimplification and that the theory is likely to be more realistic for, say, the ideal inert solid gases, as soon as the experimental data becomes available.

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