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Two‐Dimensional, fully numerical molecular calculations. IV. hartree–fock–slater results on second‐row diatomic molecules
Author(s) -
Laaksonen Leif,
Sundholm Dage,
Pyykkö Pekka
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.560270509
Subject(s) - diatomic molecule , basis set , hartree–fock method , multipole expansion , atomic physics , chemistry , bond dissociation energy , dissociation (chemistry) , ground state , physics , molecule , quantum mechanics
Fully numerical two‐dimensional Hartree–Fock–Slater calculations are reported for the diatomic molecules B 2 , C 2 , N 2 , CO, O 2 , F 2 , and BF. The model is identical to Becke's but the numerical method is different. Fully numerical ground‐state total and orbital energies are reported for the first time. The basis‐set truncation error in the LCAO calculations of Dunlap, Connolly, and Sabin influence the third and fourth decimals (in a.u.) of E T and ϵ i respectively. Benchmarks of improved accuracy are provided for dissociation energies, bond lengths, and electronic multipole moments for future assessment of basis‐set errors.