ABINITIO MOLECULAR-ORBITAL STUDIES OF THE STRUCTURE AND POTENTIAL-ENERGY SURFACE OF THE LIA1F4 COMPLEX

被引：34

作者：

CURTISS, LA

机构：

[1] Chemical Engineering Division, Argonne National Laboratory, Argonne

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 68卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)80107-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio molecular orbital calculations have carried out on various structures of LiAlF4 complex using minimal and extended basis sets. A C2v structure with two fluorines in the bridge was found to be more stable than structures with one and three fluorines in the bridge. Migration of the Li+ in the complex is found to be relatively easy and the AlF-4 anion is found to be distorted from tetrahedral symmetry. © 1979.

引用

页码：225 / 231

页数：7

共 30 条

[1]

AKISHIN PA, 1959, RUSSIAN J CRYST, V4, P167

[2] DIMERS OF LITHIUM-FLUORIDE AND SODIUM HYDRIDE [J].