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Momentum space properties of various orbital basis sets used in quantum chemical calculations
Author(s) -
Simas Alfredo M.,
Thakkar Art J.,
Smith Vedene H.
Publication year - 1982
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.560210207
Subject(s) - position and momentum space , atomic orbital , gaussian , space (punctuation) , basis (linear algebra) , physics , momentum (technical analysis) , quantum mechanics , position (finance) , slater type orbital , chemistry , mathematics , linear combination of atomic orbitals , electron , geometry , philosophy , linguistics , finance , economics
Momentum expectation values ( p k ), values of the momentum density P ( p ) at selected points, and coefficients in the MacLaurin and asymptotic expansions of P ( p ) are used to test the quality of various orbital basis sets previously used for the atomic helium Hartree‐Fock problem. The wellknown position‐space defects of Gaussian‐type orbital expansions are shown to have their momentum‐space counterparts. Expansions of even‐tempered Slater‐type orbitals are found to be rather accurate. The exponentially damped rational function is found to be the outstanding two‐parameter unconventional orbital.