Citation
Xe. Zheng et al., Ab initio study on structures and stabilities of OLin hyperlithiated compounds, SCI CHINA B, 42(1), 1999, pp. 20-26
Citations number
13
Categorie Soggetti
Chemistry
Journal title
SCIENCE IN CHINA SERIES B-CHEMISTRY
ISSN journal
1001652X
→ ACNP
Volume
42
Issue
1
Year of publication
1999
Pages
20 - 26
Database
ISI
SICI code
1001-652X(199902)42:1<20:AISOSA>2.0.ZU;2-W
Abstract
The geometries of hyperlithiated compounds OLin were optimized by means of
HF, MP2 and DFT methods with 6-31G(*) basis set. The dissociation energies
of those optimized stable geometries of OLi8, were calculated, the results
are in good agreement with experimental values; and moreover, the dissociat
ion energy of OLi6 is predicted. In addition, the fundamental vibrational f
requencies were also predicted.