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Ab initio molecular orbital studies of the structure and potential energy surface of the LiAlF4 complex

โœ Scribed by L.A. Curtiss

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
653 KB
Volume
68
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Ab initio moIecular orbital cakulations ha\e been carried out on various structures of the LiAlF4 complex using minimal and extended basis sets. A C2v structure u ith 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 AWg anion is found to be distorted from tetrahedral s: mmetry.

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