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Orbitals expanded in slater functions with single‐exponent by shell and by subshell
Author(s) -
Garcia De La Vega J. M.,
Miguel B.
Publication year - 1994
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.560510607
Subject(s) - atomic orbital , exponent , basis (linear algebra) , atom (system on chip) , slater type orbital , atomic physics , basis set , chemistry , physics , quantum mechanics , molecular orbital theory , mathematics , electron , molecule , computer science , geometry , philosophy , linguistics , embedded system
Slater‐type orbitals ( STO s) with a single‐exponent by shell or by subshell have been constructed to reduce the number of integrals evaluated in the electronic calculations. The expansion of orbitals in these new basis sets has been carried out in detail for the ground state of the Ne atom. We have carried out a study of STO basis sets with a different size for this atom that could help to propose empirical rules for the selection of these basis sets for other atoms. The usefulness of STO s with single‐exponent by shell and subshell and the splitting of s and p functions are discussed. © 1994 John Wiley & Sons, Inc.