A Simple Method for the Calculation of Lattice Energies of Inorganic Ionic Crystals Based on the Chemical Hardness


KAYA S. , KAYA C.

INORGANIC CHEMISTRY, cilt.54, ss.8207-8213, 2015 (SCI İndekslerine Giren Dergi) identifier

  • Cilt numarası: 54 Konu: 17
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1021/acs.inorgchem.5b00383
  • Dergi Adı: INORGANIC CHEMISTRY
  • Sayfa Sayıları: ss.8207-8213

Özet

This paper presents a new technique for estimation of lattice energies of inorganic ionic compounds using a simple formula. This new method demonstrates the relationship between chemical hardness and lattice energies of ionic compounds. Here chemical hardness values of ionic compounds are calculated via our molecular hardness equation. The results obtained using the present method and comparisons made by considering experimental data and the results from other theoretical methods in the literature showed that the new method allows easy evaluation of lattice energies of inorganic ionic crystals without the need for ab initio calculations and complex calculations.