Ab initio study on structures and stabilities of OLin hyperlithiated compounds

Thc grometries of hyperlithiated compounds OLin were optimized by means of HF, MP2 and DFT methods with 6-31G· basis set. Thc dissociation energies of those optimized stable geometries of OLin were calculated, the results are in good agreement with experimental values; and moreover, the dissociation...

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Bibliographic Details
Published in:Science China. Chemistry 1999-02, Vol.42 (1), p.20-26
Main Authors: Zheng, Xiang’e, Wang, Zhizhong, Tang, Aoqing
Format: Article
Language:English
Subjects:
Energy of dissociation
Free energy
Heat of formation
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Summary:Thc grometries of hyperlithiated compounds OLin were optimized by means of HF, MP2 and DFT methods with 6-31G· basis set. Thc dissociation energies of those optimized stable geometries of OLin 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.
ISSN:1674-7291
1869-1870
DOI:10.1007/BF02883033