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Hydrogenic orbitals as minimum‐basis functions for SCF calculations
Author(s) -
Boerth Donald W.,
VanCatledge F. A.
Publication year - 1980
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.560180406
Subject(s) - slater type orbital , atomic orbital , basis set , atomic physics , diatomic molecule , chemistry , molecular orbital , wave function , atom (system on chip) , molecular orbital theory , linear combination of atomic orbitals , electron , complete active space , physics , molecular physics , molecule , computational chemistry , quantum mechanics , density functional theory , organic chemistry , computer science , embedded system
The orbital approximation that polyelectronic atoms can be qualitatively described by using hydrogenlike orbitals was tested quantitatively. Hydrogenic atomic orbitals ( HTO 's) were investigated as best‐atom minimum‐basis set functions and were compared to best‐atom Slater orbitals ( STO 's). The two sets of wave functions were compared in terms of the ground‐state energies, the electron densities at the nuclei, charge distribution in space, electron populations, and atomic “radii.” In the atomic calculations the HTO 's give somewhat poorer atom descriptions that STO 's. SCF calculations on diatomic molecules (N 2 , CO, and HF) indicate that while HTO 's give higher molecular energies, they closely mimic STO 's in terms of electronic reorganization. The principal difference between HTO and STO results was attributed to the compact nature of the HTO 2 s orbital.