Premium
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.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom