The structures having the minimum interaction energy of the Li
2CO
3 monomer, dimer, trimer and tetramer were derived using the density functional theory (DFT). The structures of the monomer and the dimer agreed with the
ab initio molecular orbital calculation results at a Hartree—Fock level. The structures of the trimer and the tetramer model were
C3h and
C2 symmetry, respectively. Then we carried out the harmonic frequency analysis of these geometries. The tetramer model showed the best agreement among these results with the Raman spectrum of the liquid state. On the other hand, we calculated the total structure factor
S(
Q) of the trimer and tetramer geometries considered from the DFT calculation to examine the local structure of molten Li
2CO
3. The calculation result corresponding to the tetramer model reproduced satisfactorily the position and the height of the
S(
Q) peaks. It was found that the DFT calculation of the tetramer model reproduced the
S(
Q) at the small
Q region where the intermolecular correlations predominated.
抄録全体を表示