Potential-Derived point-charge model study of electrostatic interaction energies in some hydrogen-bonded systems

1985 ◽  
Vol 27 (4) ◽  
pp. 427-437 ◽  
Author(s):  
Naba K. Ray ◽  
Masayuki Shibata ◽  
Giorgio Bolis ◽  
Robert Rein
Keyword(s):  
Electrostatic Interaction ◽  
Point Charge ◽  
Interaction Energies ◽  
Point Charge Model ◽  
Model Study ◽  
Charge Model ◽  
Hydrogen Bonded Systems ◽  
Hydrogen Bonded

Potential-derived point-charge model study of electrostatic interactions in DNA base components

1984 ◽  
Vol 109 (4) ◽  
pp. 352-358 ◽  
Author(s):  
Naba K. Ray ◽  
Masayuki Shibata ◽  
Giorgio Bolis ◽  
Robert Rein
Keyword(s):  
Point Charge ◽  
Electrostatic Interactions ◽  
Point Charge Model ◽  
Model Study ◽  
Dna Base ◽  
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.

Berechnung der Gitterenergie der Alkalihydrogenfluoride KHF2, RbHF2 und CsHF2

1971 ◽  
Vol 26 (3) ◽  
pp. 569-574 ◽  
Author(s):  
A. Neckel ◽  
P. Kuzmany ◽  
G. Vinek
Keyword(s):  
Crystal Lattice ◽  
Electrostatic Interaction ◽  
Point Charge ◽  
Wave Functions ◽  
Multipole Moments ◽  
Point Charge Model ◽  
Charge Model ◽  
Madelung Energy ◽  
Lattice Energies ◽  
Lcao Mo

Abstract In the paper of Neckel , Kuzmany , and Vinek5 a procedure was proposed for the calculation of the electrostatic interaction energy of a crystal lattice provided the multipole moments of the particles are known. In the present paper a method for calculating multipole moments using LCAO-MO-wave functions is discussed. The multipole moments for the [FHF]--ion and the Madelung energy of KHF2 , RbHF2 and CsHF2 are evaluated. The results are com pared with calculations obtained by using a point charge model. For KHF2 , RbHF2 and CsHF2, the total lattice energies are evaluated.

Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model

1999 ◽  
Vol 110 (2) ◽  
pp. 741-754 ◽  
Author(s):  
Jay L. Banks ◽  
George A. Kaminski ◽  
Ruhong Zhou ◽  
Daniel T. Mainz ◽  
B. J. Berne ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Point Charge ◽  
Point Charge Model ◽  
Polarizable Force Field ◽  
Charge Model
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