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Experimental studies have shown that the effective radii of atoms and ions in crystals and molecules are variable. The bonded radii of atoms depend upon their structure and environment, especially upon the bond type. The bond length of a ehemical bond is equal to the sum of the effective bonded radii of bonded atoms: 相似文献
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A theoretical formula has been developed for the calculation of polarization energy in ionic erystals by using the concept of effective nuclear charge and theorems in electrostatics Up=-1/2 NBZ^*e^2α r0^A This applies to all types of crystals, i.e., nonstandard as well as standard type erystals with a small polarization energy. Ionic polarization energies of 393 compounds and lattice energies of 330 compounds were calculated with this formula, and the agreement between calculated and experimental values is generally good. 相似文献
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离子极化和离子晶体的晶格能——离子极化能的经验计算和非标准型离子晶体的晶格能 总被引：5，自引：0，他引：5
In this paper, the discrepancy between lattice energies theoretically calculated and those experimentally determined for the ionic crystals which contain ions having non-inert gas configuration is discussed with the Fajans‘ concept of ionic polarization.Thus, the actual lattice energy U is expressed as the sum of the purely ionic lattice energy Ui calculated from Kapustinskii equation and the polarization energy Up;U=Ui Up An empirical equation is proposed to calculate ionic polarization energy;Up=α Z^*2/r bα c where Z^*z/r is the polarizing power of the cation,a is the polarizability of the anion,ar b and c are the empirical constants which depend on the type of the compounds concerned.Using above expressions,lattice energies of 317 non-standard type erystalline compounds are caleulated and the results well agree with the experimental values and are better than the ealeulations by other authors. 相似文献
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