Combination rules and correlations in repulsive potential parameters for alkali halide diatomics

1974 ◽  
Vol 10 (1) ◽  
pp. 1-8 ◽  
Author(s):  
Paul Brumer
Keyword(s):  
Alkali Halide ◽  
Repulsive Potential ◽  
Combination Rules ◽  
Potential Parameters

Electronic polarizabilities, ionic radii, and repulsive potential parameters for diatomic alkali halide molecules

1980 ◽  
Vol 58 (7) ◽  
pp. 950-956 ◽  
Author(s):  
Jai Shanker ◽  
H. B. Agrawal
Keyword(s):  
Alkali Halide ◽  
Dipole Moments ◽  
Inverse Power ◽  
Exponential Dependence ◽  
Molecular Constants ◽  
Repulsive Potential ◽  
Ionic Radii ◽  
Internuclear Distances ◽  
Potential Parameters ◽  
Level Analysis

The electronic polarizabilities of ions in diatomic alkali halide molecules calculated using the Seitz–Ruffa energy level analysis are found to agree closely with those recently estimated by Brumer and Karplus utilizing the exchange perturbation theory. A sensible test of these polarizabilities has been presented by calculating the molecular properties like dipole moments. Ionic radii for alkali and halogen ions appropriate to diatomic molecules are determined using the relation between size and effective nuclear charges. The radii thus evaluated are found to be nearly additive and reproduce the internuclear distances within about ± 0.10 Å for all the alkali halide molecules except for RbF and CsF. An analysis of interaction energies in alkali halide molecules is presented by adopting two potential forms for the repulsive energy showing, respectively, the inverse power dependence and exponential dependence on internuclear distance. The additivity of repulsive potential parameters is discussed in the light of recent investigations. The results for the molecular constants obtained from the exponential form are in much better agreement with experiment than those estimated from the inverse power form.

An Exponential Function for Repulsive Interaction Energy Term I. Application to Alkali Halides

1974 ◽  
Vol 29 (11) ◽  
pp. 1601-1607
Author(s):  
K. D. Misra ◽  
V. K. Dixit ◽  
M. N. Sharma
Keyword(s):  
Equation Of State ◽  
Alkali Halide ◽  
Alkali Halides ◽  
Good Choice ◽  
Repulsive Interaction ◽  
Energy Term ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Alkali Halide Crystals ◽  
Potential Parameters

The appropriateness of a suitably modified Varshni-Shukla potential has been tested for a series of alkali halide crystals by determining the numerical values of the potential parameters involved, using Hildebrand’s equation of state and thereby computing a few lattice properties. Comparison between the different sets of theoretical and experimental results infers that the present theoretical values exhibit an improvement over those of other workers, using a similar approach but with different potential energy functions. It is concluded that the modified V -S potential function is a good choice for explaining the behaviour of alkali halide lattices.

Combination Rules for Potential Parameters of Unlike Molecules on Exp‐Six Model

1956 ◽  
Vol 24 (6) ◽  
pp. 1275-1276 ◽  
Author(s):  
B. N. Srivastava ◽  
K. P. Srivastava
Keyword(s):  
Combination Rules ◽  
Potential Parameters

The Repulsive Potentials in Alkali Halide Molecules

1993 ◽  
Vol 48 (10) ◽  
pp. 987-994 ◽  
Author(s):  
C. Sinistri ◽  
C. Margheritis
Keyword(s):  
Alkali Halide ◽  
Equilibrium Distance ◽  
Repulsive Potential ◽  
Repulsive Potentials ◽  
Experimental Values ◽  
Two Parameter

Abstract On the basis of literature values of various spectroscopic quantities, the "experimental" five derivatives (1st to 5th) of the repulsive functions at the equilibrium distance were evaluated for the 20 alkali halide molecules, retaining the truncated Rittner model for the attractive forces. A self-con-sistency test showed that the used experimental values are reliable.Different analytical forms of the repulsive potential were then critically evaluated by comparison with the experimental derivatives. The repulsive functions were characterized by two, three, four or five empirical parameters. It has been shown that only functions with at least three parameters are sufficiently accurate to reproduce spectroscopic quantities such as ße and γe : the classical two parameter functions appeared too crude in this context.

Anion polarizability functions in alkali halide crystals

1997 ◽  
Vol 92 (6) ◽  
pp. 1029-1033
Author(s):  
A. BATANA ◽  
J. BRUNO ◽  
R.W. MUNN
Keyword(s):  
Alkali Halide ◽  
Alkali Halide Crystals
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