Molecular orbital studies of Al 2 F 6  and Al 2 Cl 6  using a minimal basis set | Zendy

Curtiss L. A. | Zendy

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Molecular orbital studies of Al 2 F 6 and Al 2 Cl 6 using a minimal basis set

Author(s) -

Curtiss L. A.

Publication year - 1978

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.560140602

Subject(s) - basis set , molecular orbital , linear combination of atomic orbitals , ab initio , chemistry , basis (linear algebra) , computational chemistry , electronic structure , crystallography , molecular physics , atomic physics , molecule , physics , density functional theory , mathematics , geometry , organic chemistry

Ab initio minimal basis LCAO‐SCF molecular orbital ( MO ) calculations have been carried out on various structures of the AIF 3 and AlCl 3 dimers. A bridged D 2 h structure is found to be the most stable of the structures investigated for Al 2 F 6 . A similar structure was obtained for Al 2 Cl 6 in agreement with the experimental evidence.

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