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Calculation of two‐center nuclear attraction integrals over slater type orbitals in molecular coordinate system
Author(s) -
Mamedov B. A.
Publication year - 2004
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20040220610
Subject(s) - atomic orbital , chemistry , slater integrals , attraction , type (biology) , center (category theory) , mathematical physics , computational chemistry , quantum mechanics , physics , electron , crystallography , ecology , philosophy , linguistics , biology
A closed analytical relation is derived for the two‐center nuclear attraction integrals over Slater type orbitals (STOs) in terms of binomial coefficients. This formula can be used in highly accurate calculations of the nuclear attraction integrals. The relationships obtained are valid for arbitrary values of quantum numbers and screening constants of STOs and location of nuclei.