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Ab initio calculations, using a small Gaussian basis set, of the electronic structure of the sulphate ion
Author(s) -
Hillier I. H.,
Saunders V. R.
Publication year - 1970
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.560040207
Subject(s) - basis set , sto ng basis sets , molecular orbital , slater type orbital , atomic orbital , molecular orbital theory , electronic structure , ab initio , chemistry , linear combination of atomic orbitals , gaussian , atomic physics , basis (linear algebra) , ion , gaussian orbital , valence (chemistry) , ab initio quantum chemistry methods , computational chemistry , molecular physics , electron , physics , molecule , density functional theory , quantum mechanics , geometry , mathematics , organic chemistry
Ab initio molecular orbital calculations of the electronic structure of the sulphate ion have been performed in which three Gaussian‐type functions are used to simulate each member of a minimal basis of Slater‐type orbitals. Comparative calculations on H 2 S show that such a basis excellently reproduces the properties of the valence electrons given by calculations in a Slater basis. The expansion of the basis by the addition of sulphur 3 d orbitals results in a large decrease in the molecular energy (1 a.u.) and has a pronounced effect on the ordering and energy of the molecular orbitals. The results of a number of semiempirical schemes are discussed in the light of these results.