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Cohesive properties of ionic crystals
Author(s) -
Calais JeanLouis
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560090860
Subject(s) - linear combination of atomic orbitals , ionic crystal , ionic bonding , lattice constant , thermodynamics , density functional theory , computational chemistry , lattice (music) , materials science , chemistry , physics , ion , quantum mechanics , organic chemistry , basis set , diffraction , acoustics
The theory of cohesive properties of ionic crystals is discussed with reference to some calculations aimed at such properties (cohesive energies, lattice constants, compressibilities, elastic constants, etc.). These calculations are classified as nonempirical LCAO , semiempirical LCAO , and density functional approaches. These procedures are analyzed and compared. Finally possible improvements of some of the methods are discussed.