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Computer‐generated formulas for overlap integrals of slater‐type orbitals
Author(s) -
Jones Herbert W.
Publication year - 1980
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.560180306
Subject(s) - atomic orbital , spherical harmonics , type (biology) , simple (philosophy) , slater integrals , extension (predicate logic) , expression (computer science) , slater type orbital , mathematics , physics , mathematical analysis , quantum mechanics , computer science , linear combination of atomic orbitals , electron , ecology , philosophy , epistemology , biology , programming language
Using a modified form of Sharma's method for the expansion of a Slater‐type orbital in spherical harmonics about a displaced center, a general expression for the overlap integral between two orbitals is derived that is equivalent to that given by Sharma. By use of a simple kind of “computer algebra” this expression is developed here into a formula that is equivalent to earlier known ones and may have computational advantages when the generated formula coefficients are stored. This method is capable of extension to more complicated integrals.