COMPUTATION OF THE COHESIVE ENETGY, THE LATTICE PARAMETER, AND THE COMPRESSIBILITY OF TONIC CRYSTALS BY USING RADIALLY DEFORMED ATOMIC ORBITALS. I. THEORY,
Abstract
The expression for cohesive energy of ionic crystals in the Heitler-London approximation has been derived from radially deformed atomic orbitals. The orbitals have been obtained by scaling the radial parts of the wave functions belonging to the corresponding free ions. For small values of the parameter the wave functions can be expanded into the power series. Consequently, the cohesive energy can be expressed as a power series in a similar way, where the first term represents the cohesive energy of the free ion approximation. The energy relations are also studied when the uniform partial scaling and uniform over-all scaling are coupled together. The results obtained are most useful for numerical applications, where the self-consistent field functions are employed in the numerical form. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 01, 1963
- Accession Number
- AD0432550
Entities
People
- Kauko Mansikka
Organizations
- Uppsala University