Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L

2002 ◽  
Vol 116 (22) ◽  
pp. 9811-9828 ◽  
Author(s):  
Alice Glättli ◽  
Xavier Daura ◽  
Wilfred F. van Gunsteren
Keyword(s):  
Liquid Water ◽  
Point Charge ◽  
Simple Point ◽  
Point Charge Model ◽  
Charge Model

scholarly journals A Simple Point Charge Model for the Hydrogen Bonds of the Type N ... H __ O.

1970 ◽  
Vol 24 ◽  
pp. 953-958
Author(s):  
Nada Salaj ◽  
K. Grjotheim ◽  
B. Högdahl ◽  
H. A. Øye ◽  
S. E. Rasmussen ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Point Charge ◽  
Simple Point ◽  
Point Charge Model ◽  
Charge Model

A point-charge representation of nonbonding electron pairs: model derived from the ability of the hydrogen bond to act as a probe of electron density

1989 ◽  
Vol 67 (11) ◽  
pp. 1683-1686 ◽  
Author(s):  
A. C. Legon ◽  
D. J. Millen
Keyword(s):  
Hydrogen Bond ◽  
Electrostatic Interaction ◽  
Point Charge ◽  
Angular Position ◽  
Electrostatic Charge ◽  
Electron Localization ◽  
Simple Point ◽  
Point Charge Model ◽  
Electron Pairs ◽  
Charge Model

A simple point-charge model is presented for some molecules B which assigns charges to atom centres and to nonbonding pairs, those for the latter placed at distances r along directions α as conventionally envisaged. The magnitude δ of the charge assigned to the nonbonding pairs is chosen so that the variation of the electrostatic interaction energy between B and HF with the angular position of HF agrees with that calculated on the basis of a more complete description (DMA) of the electrostatic charge distribution of B. The charges δ in the three molecules explored (B = H2O, H2CO, and H2S) prove to be only a few hundredths of an electron at distances r comparable with bond distances in B. Keywords: nonbonding pairs, point-charge model, hydrogen bond, Gillespie–Nyholm model, electron localization.

scholarly journals An integral equation study of a simple point charge model of water

1999 ◽  
Vol 110 (2) ◽  
pp. 1148-1153 ◽  
Author(s):  
M. Lombardero ◽  
C. Martı́n ◽  
S. Jorge ◽  
F. Lado ◽  
E. Lomba
Keyword(s):  
Integral Equation ◽  
Point Charge ◽  
Simple Point ◽  
Point Charge Model ◽  
Charge Model

Absolute entropy of simple point charge model water by adiabatic switching processes

1994 ◽  
Vol 101 (3) ◽  
pp. 2302-2308 ◽  
Author(s):  
Li‐Wen Tsao ◽  
Sheh‐Yi Sheu ◽  
Chung‐Yuan Mou
Keyword(s):  
Point Charge ◽  
Simple Point ◽  
Point Charge Model ◽  
Absolute Entropy ◽  
Adiabatic Switching ◽  
Charge Model ◽  
Model Water
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