LiF結晶の凝集機構について

概要

論文の詳細を見る
The most significant, purely quantum mechanical computations of the cohesive energies of ionic crystals are those which have been carried out on Sodium chloride and on lithium hydride by Landshoff and Hylleraas, respectively. Landshoff based his work on a Heiter-London approximation in which he used the solutions of Fock's equations for Na^+ and Cl^- free ions. The agreement between his results and experiment is good, which indicates that the Heitler-London method is fairly good for the ground state of the ionic crystals. The ions, however, must be deformed in the crystals by the crystalline fields, those effects are neglected by their works, because they used wave functions of free ions. We, therefore, compute the lattice energy and the lattice constant of the LiF crystal, taking account of that deformation of wave functions by the variational method, that is, we used the analytical fun tion with three parameters for the F^--2p wave fun tion and determined them so as to minimize the energy of the total, system. The agreement between our result and experiment is fairly good.
宇宙航空研究開発機構の論文
1951-06-05