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One‐Parameter double‐zeta atomic functions for the hartree–fock energies of helium isoelectronic sequence
Author(s) -
László I.
Publication year - 1985
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.560270505
Subject(s) - wave function , atomic physics , effective nuclear charge , chemistry , hartree–fock method , helium , atomic number , charge (physics) , electron , physics , quantum mechanics
Abstract The double‐zeta atomic functions are characterized by the nuclear charge z of the two‐electron atomic system. The Hartree–Fock total energies and the corresponding orbital energies are calculated using various atomic wave functions for the helium isoelectronic sequence. The expectation values r n of various wave functions are also examined. It is found that the accuracy of our one‐parameter double‐zeta functions corresponds to the accuracy of the usual five‐parameter double‐zeta functions.