Accession Number:

AD0627059

Title:

COMPUTATION OF THE COHESIVE ENERGY, THE LATTICE PARAMETER, AND THE COMPRESSIBILITY OF IONIC CRYSTALS BY USING RADIALLY DEFORMED ATOMIC ORBITALS. II. NUMERICAL APPLICATIONS TO LIF,

Descriptive Note:

Corporate Author:

UPPSALA UNIV (SWEDEN) QUANTUM CHEMISTRY GROUP

Personal Author(s):

Report Date:

1965-06-01

Pagination or Media Count:

17.0

Abstract:

The cohesive energy, the lattice parameter, and the compressibility of the static LiF crystal were determined in the Heitler-London scheme by means of three different quantum mechanical approximations. HartreeFock SCF-wave functions with exchange for Li - and F- -ions were used for the computations. The values for the cohesive energy, the lattice parameter, and the compressibility obtained from different approximations agree well with corresponding experimental data. However, remarkable improvements are gained when using the deformation model of the ions. The virial theorem, a necessary condition for an exact wave function, is satisfied in the third approximation. The values of the scaling parameters indicate that in the crystal F- -ions are contracted and Li -ions slightly extended as compared to the free ion states. The result is supported by the experimental measurements made on alkali halide crystals.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Quantum Theory and Relativity
  • Solid State Physics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE