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The Contribution of Zero‐Point Vibration toward the Static and Thermodynamical Properties of Potassium Halides
Author(s) -
Singh R. P.,
Rana J. P. S.,
Varshney G. B.
Publication year - 1984
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221210207
Subject(s) - van der waals force , halide , zero point energy , chemistry , zero (linguistics) , thermodynamics , van der waals equation , bulk modulus , range (aeronautics) , constant (computer programming) , vibration , atomic physics , condensed matter physics , physics , quantum mechanics , molecule , materials science , inorganic chemistry , linguistics , philosophy , computer science , composite material , programming language
The cohesive energy, molecular force constant, reststrahlen frequency, third‐order elastic (TOE) constants, van der Waal's coefficients, bulk modulus, and its pressure dependence are evaluated for potassium halides using a generalised‐shell model (GSM) in which the zero‐point energy is estimated from a relation used by Narayan and Ramaseshan, and van der Waal's (vdW) coefficients are evaluated by the Slater‐Kirkwood‐variational (SKV) method. The Hafemeister‐Flygare (HF) type short‐range overlap repulsive potential, effective up to second neighbours, is used. The results obtained are in excellent agreement with the experimental data.