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Exact formulas for overlap integrals of Slater‐type orbitals with equal screening constants
Author(s) -
Jones Herbert W.
Publication year - 1981
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.560190410
Subject(s) - atomic orbital , slater type orbital , type (biology) , slater integrals , quantum mechanics , orbital overlap , physics , complete active space , molecular orbital , quantum number , slater determinant , molecular orbital theory , mathematical physics , mathematics , molecule , electron , ecology , biology
Exact formulas for 147 overlap integrals between Slater‐type orbitals with equal screening constants are presented in the most simplified form. This represents all combinations of orbitals with quantum numbers: 1 ≤ N ≤ 5, 0 ≤ L ≤ 3, and M ≤ L . The formulas are automatically generated by computer using the “ C ‐matrix” single‐center expansion method. There are no limitations to the applicability of this method to orbitals of higher quantum numbers.