ON THE SOLID-STATE OF HYDROGEN-FLUORIDE - A SELF-CONSISTENT CRYSTAL-FIELD STUDY

Artikel i vetenskaplig tidskrift, 1993

A recently developed self-consistent crystal field (SCCF) method is applied to two suggested crystal structures of solid hydrogen fluoride, polar and nonpolar, respectively. Constrained geometry optimizations are performed and the results are compared with experiment and previous theoretical studies. Comparisons are also made with a previous SCCF Study on hydrogen cyanide. The Pauli repulsion, dispersion, and ''classical'' crystal field contributions to the lattice energy are calculated.