Accurate integral equation theory for the central force model of liquid water and ionic solutions

1988 ◽  
Vol 89 (7) ◽  
pp. 4315-4324 ◽  
Author(s):  
Toshiko Ichiye ◽  
A. D. J. Haymet
Keyword(s):  
Integral Equation ◽  
Liquid Water ◽  
Central Force ◽  
Integral Equation Theory ◽  
Force Model ◽  
Ionic Solutions

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

Central‐force model for liquid water

1975 ◽  
Vol 62 (5) ◽  
pp. 1677-1690 ◽  
Author(s):  
Howard L. Lemberg ◽  
Frank H. Stillinger
Keyword(s):  
Liquid Water ◽  
Central Force ◽  
Force Model

Integral equation theory of ionic solutions

1990 ◽  
Vol 93 (12) ◽  
pp. 8954-8962 ◽  
Author(s):  
Toshiko Ichiye ◽  
A. D. J. Haymet
Keyword(s):  
Integral Equation ◽  
Integral Equation Theory ◽  
Ionic Solutions

HNC solution for the central force model for liquid water

1983 ◽  
Vol 78 (9) ◽  
pp. 5772-5775 ◽  
Author(s):  
Ranjit A. Thuraisingham ◽  
Harold L. Friedman
Keyword(s):  
Liquid Water ◽  
Central Force ◽  
Force Model
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