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Ab Initio Molecular Orbital Studies of the Structure and Stability of the BeAl 2 F 8 Complex
Author(s) -
Curtiss L. A.,
Heinricher A.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560220830
Subject(s) - beryllium , ab initio , chemistry , molecular orbital , tetrahedron , computational chemistry , fluorine , fragment molecular orbital , crystallography , basis set , ab initio quantum chemistry methods , electronic structure , chemical physics , density functional theory , molecule , organic chemistry
Ab initio molecular orbital calculations have been carried out on the 1:2 metal halide complex BeAl 2 F 8 using a minimal basis set. Seven possible structures with different fluorine bridging combinations were considered. The most stable structure has D 2d symmetry with a tetracoordinated beryllium in a tetrahedral configuration. Generally, structures with high coordination numbers for beryllium were more stable than those with low coordination numbers. A ring structure with beryllium in a trigonal configuration was also among the more favorable structures.
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