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.

Ab initio parametrized polarizable force field for rutile-type SnO2

2012 ◽  
Vol 131 (5) ◽  
Author(s):  
Wojciech Miiller ◽  
Gordon J. Kearley ◽  
Chris D. Ling
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Polarizable Force Field

Point Charge Model (PCM)

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

Semiempirical Calculations of Valence Force Constants in C2X4, C3X4 and C4X4 Compounds

1981 ◽  
Vol 36 (7) ◽  
pp. 759-762 ◽  
Author(s):  
G. Díaz Fleming ◽  
W. Kosmus ◽  
K. Kalcher
Keyword(s):  
Point Charge ◽  
Electron Distribution ◽  
Force Constants ◽  
Semiempirical Calculations ◽  
Point Charge Model ◽  
Valence Force ◽  
Charge Model ◽  
Static Electron

Abstract e m ie m p iric a l C a lc u la tio n s o f V a le n c e F o rc e C o n s ta n ts in C 2X 4 , C3X4 a n d C 4X 4 C o m p o u n d s Valence force constants were calculated for C2X4, C3X4 and C4X4 (X = H, F, Cl, Br) with a point charge model using CNDO data. The magnitude of the valence force constants is discussed in terms of the polarization of the static electron distribution.

Polarizable point‐charge model for water: Results under normal and extreme conditions

1996 ◽  
Vol 105 (11) ◽  
pp. 4742-4750 ◽  
Author(s):  
Igor M. Svishchev ◽  
Peter G. Kusalik ◽  
Jian Wang ◽  
Russel J. Boyd
Keyword(s):  
Point Charge ◽  
Extreme Conditions ◽  
Point Charge Model ◽  
Charge Model
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