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Expansion of linear combinations of slater‐type orbitals in eigenfunctions of the three‐dimensional isotropic harmonic oscillator
Author(s) -
Lesk Arthur M.
Publication year - 1969
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.560030304
Subject(s) - sto ng basis sets , eigenfunction , isotropy , slater type orbital , atomic orbital , basis set , harmonic oscillator , gaussian , molecular orbital , physics , cubic harmonic , basis function , linear combination of atomic orbitals , basis (linear algebra) , representation (politics) , molecular orbital theory , quantum mechanics , atomic physics , chemistry , mathematics , eigenvalues and eigenvectors , molecule , geometry , electron , politics , political science , law
Several classes of functions related to the Gaussian have been used with success as basis sets for the representation of atomic and molecular orbitals. We have compared the representation of a hydrogen 1 s orbital by a sum of Gaussian lobe functions with its expansion in eigenfunctions of the three‐dimensional isotropic harmonic oscillator. The lobe functions are shown to achieve better expectation values of the energy, with fewer terms. The lobe functions have the further computational advantage of not containing high powers of the radius. It is concluded that the lobe functions are a superior basis set for use in calculations of the electronic structure of atoms and molecules.