Quantummechanical Computations of the Lattice Energy and the Lattice Constant of LiF Crystals
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We have worked out the electronic state of F- ion in LiF crystals by means of the variational merhod with the use of the analytical wavefunction of 2p type with three parameters for the outermost electrons of F- ion. We see the charge distribution of negative ion is somewhat contracted within the crystal. The lattice energy, the lattice constant and the compressibility of LiF crystals are found to become of 239 Kcal/mol, 2.00 A and 1.96×10^<-12> cm^2/dyne respectively, which results are compared with the observed values of 240 Kcal/mol, 1.99 Å and 1.4×10^<-12> cm^2/dyne respectively.
- 社団法人日本物理学会の論文
- 1952-06-25
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