scholarly journals Detailed Calculations of Correlations Occurring in Light-Particle-Accompanied Spontaneous Fission

1972 ◽  
Vol 25 (5) ◽  
pp. 499
Author(s):  
AR de L Musgrove
Keyword(s):  
Kinetic Energy ◽  
Potential Energy ◽  
Point Charge ◽  
Spontaneous Fission ◽  
Initial Kinetic Energy ◽  
Point Charge Model ◽  
Trajectory Calculations ◽  
Charge Model ◽  
Experimental Values ◽  
High Degree

Detailed trajectory calculations are made for (a-particle-, triton-, and proton- accompanied fission of 252Cf. Comparison between experimental values of the quantity and those deduced from the classical three point charge model suggests either that the initial Coulomb potential energy at scission has a narrow distribution (a result found by Feather 1971) or that a high degree of anticorrelation occurs between the initial potential energy and the initial kinetic energy of the fissioning system. In the latter case, the initial potential energy may be much broader.

A model for estimating 59Co nmr chemical shifts and line widths and its application to cobalt dioxygen complexes

1983 ◽  
Vol 61 (10) ◽  
pp. 2431-2441 ◽  
Author(s):  
Steve C. F. Au-Yeung ◽  
Donald R. Eaton
Keyword(s):  
Chemical Shift ◽  
Line Width ◽  
Point Charge ◽  
Chemical Shifts ◽  
Shift Parameter ◽  
Point Charge Model ◽  
Additional Information ◽  
Charge Model ◽  
Line Widths ◽  
Experimental Values

A simple point charge model has been developed for calculating the chemical shifts and line widths obtained from the 59Co nmr spectra of Co(III) complexes. The chemical shift calculations assume the predominance of the paramagnetic term in the Ramsey equation and the relationship of this term to the energies of the d–d electronic transitions. The line width calculations assume the predominance of quadrupolar broadening and use a point charge model to calculate electric field gradients in a manner previously used to interpret Mössbauer spectra. The model is tested by application to some fifty known Co(III) complexes. Most of the 59Co spectra have been remeasured for this purpose. One chemical shift parameter and one line width parameter are required for each different type of ligand. These parameters are related to each other and to the crystal field splitting parameters of the ligands. The calculations can be readily applied to complexes of any symmetry and differentiate between different isomers of the same complex. The calculated chemical shifts cover a range of more than 14 000 ppm and the standard deviation between the calculated and experimental values is 108 ppm. Relative chemical shifts between complexes with similar ligands are calculated with considerably higher accuracy. The agreement between calculated and experimental line widths is only qualitative but the line width calculations provide valuable additional information for making assignments. The model is applied to the assignment of different isomers of cobalt dioxygen compounds and to the identification of products from oxygenation reactions.

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

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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