The natural atomic orbital point charge model for PM3: Multipole moments and molecular electrostatic potentials

1994 ◽  
Vol 15 (10) ◽  
pp. 1064-1073 ◽  
Author(s):  
Bernd Beck ◽  
Guntram Rauhut ◽  
Timothy Clark
Keyword(s):  
Point Charge ◽  
Atomic Orbital ◽  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials ◽  
Multipole Moments ◽  
Point Charge Model ◽  
Charge Model

scholarly journals An optimal point-charge model for molecular electrostatic potentials

2005 ◽  
Vol 103 (20) ◽  
pp. 2789-2793 ◽  
Author(s):  
Andrew C. Simmonett ◽  
Andrew T. B. Gilbert ◽  
Peter M. W. Gill
Keyword(s):  
Point Charge ◽  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials ◽  
Point Charge Model ◽  
Optimal Point ◽  
Charge Model

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

Die paramagnetische Elektronenresonanz (EPR) des Europiums (Eu2+) in Cadmiumfluorid

1968 ◽  
Vol 23 (12) ◽  
pp. 1980-1987 ◽  
Author(s):  
H. J. Gläser ◽  
D. Geist
Keyword(s):  
Point Charge ◽  
Inhomogeneous Broadening ◽  
Epr Spectrum ◽  
Point Charge Model ◽  
Charge Model ◽  
Epr Parameters ◽  
The Eu

The EPR-parameters of Eu2+ substituted for Cd2+ in CdF2 have been measured at 300, 77 and 1,5°K. They are summarized in Table 1. The EPR spectrum is that of an S-state-ion in a cubic environment. As with Eu2+ inCaF2, SrF2 or BaF2 there is in CdF2 a superhyperfine (SHF) -interaction between the Eu2+- and F–-ions, which results mostly in an inhomogeneous broadening of the lines but sometimes in CdF2 in a splitting. There are some indications that the point charge model is not fully correct and that a slight deviation from the cubic environment does exist.

Point Charge Model (PCM)

2000 ◽  
pp. 53-63
Author(s):  
Jacek Mulak ◽  
Zbigneiew Gajek
Keyword(s):  
Point Charge ◽  
Point Charge Model ◽  
Charge Model
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