Ab initio study on structures and stabilities of OLin hyperlithiated compounds

被引：4

作者：

Zheng, XE

Wang, ZZ ^{[1
]}

Tang, AQ

机构：

[1] Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China

[2] Jilin Univ, State Key Lab, Changchun 130023, Peoples R China

来源：

SCIENCE IN CHINA SERIES B-CHEMISTRY | 1999年 / 42卷 / 01期

关键词：

lithiooxygen; stability; structure; ab initio study;

D O I：

10.1007/BF02883033

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 dissociation energy of OLi6 is predicted. In addition, the fundamental vibrational frequencies were also predicted.

引用

页码：20 / 26

页数：7

共 13 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].