scholarly journals Hydrogen-bond dynamics for the extended simple point-charge model of water

2000 ◽  
Vol 62 (1) ◽  
pp. 579-587 ◽  
Author(s):  
Francis W. Starr ◽  
Johannes K. Nielsen ◽  
H. Eugene Stanley
Keyword(s):  
Hydrogen Bond ◽  
Point Charge ◽  
Simple Point ◽  
Point Charge Model ◽  
Charge Model ◽  
Hydrogen Bond Dynamics

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.

Bromine-79 NQR for uncoordinated Br– ions in trans-[CoBr2(en)2][H5O2]Br2

1992 ◽  
Vol 47 (1-2) ◽  
pp. 129-133 ◽  
Author(s):  
A. Sasane ◽  
T. Matsuda ◽  
H. Honda ◽  
Y. Mori
Keyword(s):  
Hydrogen Bond ◽  
Point Charge ◽  
Room Temperature ◽  
Bond Formation ◽  
Relative Magnitude ◽  
Hydrogen Atoms ◽  
Point Charge Model ◽  
Hydrogen Bond Formation ◽  
Charge Model ◽  
In Trans

AbstractA single 79Br NQR line showing a frequency of 19.594 MHz at room temperature has been observed in the crystals of trans-[CoBr2(en)2] [ H5O2 ] Br2 and assigned to the Br - ions which are not coordinated to the central Co(III) atom. The electric field gradient (EFG) at the Br - nuclei arises from O-H • • • Br - hydrogen bond formation between the Br - ions and the terminal O - H hydrogen atoms in [ H5O2 ] + ions. The induced EFG is greater for the present bromine complex than that for the isostructural chlorine complex. A point charge model calculation explains well the relative magnitude of the EFG in the two crystals by introducing Sternheimer's antishielding factors for the halogen ions.

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

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
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