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KMID : 1059519970410090449
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Journal of the Korean Chemical Society
1997 Volume.41 No. 9 p.449 ~ p.459
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Dissociation Energies and Dipole Moments of Alkali Halides
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Rhee Chang-Hwan
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Abstract
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The bonded state polarizabilities of ions in the alkali halides are estimated by using the Seitz and Ruffa (SR) energy level analysis relation. The effective number of electrons Neff in the Slater-Kirkwood formula are used for all members of an isoelectronic sequence. The effective dispersion coefficients C6eff are calculated by the use of the empirical formula (J. Chem. Phys. 1991, 95, 1852) estimating Neff values to reproduce the experimental C6eff for atom-atom (or molecule) interactions. In the framework of the T-Rittner model the model potential is constructed and used to calculate the values of dissociation energy and dipole moment. The results obtained in the present study are in good agreement with the experiment one.
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KEYWORD
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