Thc grometries of hyperlithiated compounds OLi n were optimized by means of HF, MP2 and DFT methods with 6-31G· basis set. Thc dissociation energies of those optimized stable geometries of OLi n were calculated, ...Thc grometries of hyperlithiated compounds OLi n were optimized by means of HF, MP2 and DFT methods with 6-31G· basis set. Thc dissociation energies of those optimized stable geometries of OLi n were calculated, the results are in good agreement with experimental values; and moreover, the dissociation energy of OLi6 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Thc grometries of hyperlithiated compounds OLi n were optimized by means of HF, MP2 and DFT methods with 6-31G· basis set. Thc dissociation energies of those optimized stable geometries of OLi n were calculated, the results are in good agreement with experimental values; and moreover, the dissociation energy of OLi6 is predicted. In addition, the fundamental vibrational frequencies were also predicted.
