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SCF molecular‐orbital studies of the sulphate ion by the scattered‐wave model
Author(s) -
Johnson K. H.,
Smith F. C.
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.560050851
Subject(s) - polyatomic ion , wave function , molecular orbital , ion , linear combination of atomic orbitals , chemistry , atomic orbital , atomic physics , hartree–fock method , molecule , computational chemistry , molecular physics , physics , quantum mechanics , organic chemistry , electron
The scattered‐wave model, a new approach to calculating the electronic structures of complex polyatomic molecules and polyatomic clusters in solids, is illustrated for the case of the sulfate ion. The generation of self‐consistent Hartree‐Fock‐Slater X α molecular orbitals by this technique requires a relatively small amount of computational time. The present results are compared with those obtained for the sulfate ion by SCF‐LCAO methods. An interpretation of the scattered‐wave model in terms of Löwdin partitioning theory is also presented.