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Simple extended STO basis sets. Helium
Author(s) -
Pellégatti Alain
Publication year - 1977
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.560120312
Subject(s) - simple (philosophy) , basis (linear algebra) , ground state , energy (signal processing) , function (biology) , atomic physics , helium , chemistry , hartree–fock method , state (computer science) , physics , quantum mechanics , mathematics , algorithm , philosophy , geometry , epistemology , evolutionary biology , biology
The two‐parameter function, φ = ( C 1 + C 2 r n −1 ) exp (−ζ r ), ( n = 2–5), has been used as a basis function to determine the independent particle model energy of two‐electron atomic systems in their ground state. The best energy is found for n = 3 (He—B 3+ ) and for n = 4 (H − ). Our energy values are significantly close to Hartree‐Fock results.
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