The geometries of hyperlithiated compounds OLi<sub>n</sub> were optimized by means of HF, MP2 and DFT methods with 6-31G basis set. The dissociation energies of those optimized stable geometries of OLi<...The geometries of hyperlithiated compounds OLi<sub>n</sub> were optimized by means of HF, MP2 and DFT methods with 6-31G basis set. The dissociation energies of those optimized stable geometries of OLi<sub>n</sub> were calculated, the results are in good agreement with experimental values; and moreover, the dissociation energy of OLi<sub>6</sub> is predicted. In addition, the fundamental vibrational frequencies were also predicted.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No. 29890210)
文摘The geometries of hyperlithiated compounds OLi<sub>n</sub> were optimized by means of HF, MP2 and DFT methods with 6-31G basis set. The dissociation energies of those optimized stable geometries of OLi<sub>n</sub> were calculated, the results are in good agreement with experimental values; and moreover, the dissociation energy of OLi<sub>6</sub> is predicted. In addition, the fundamental vibrational frequencies were also predicted.
