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Evaluation of two‐center overlap and nuclear attraction integrals over Slater‐type orbitals with integer and noninteger principal quantum numbers
Author(s) -
Özdoğan T.,
Orbay M.
Publication year - 2001
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.10052
Subject(s) - slater integrals , principal quantum number , atomic orbital , quantum number , integer (computer science) , legendre polynomials , mathematics , center (category theory) , type (biology) , physics , quantum , mathematical physics , quantum mechanics , chemistry , electron , quantum dissipation , computer science , ecology , crystallography , biology , programming language
A general formula has been established for the expansion of the product of two normalized associated Legendre functions centered on the nuclei a and b . This formula has been utilized for the evaluation of two‐center overlap and nuclear attraction integrals over Slater‐type orbitals (STOs) with integer and noninteger principal quantum numbers. The formulas given in this study for the evaluation of two‐center overlap and nuclear attraction integrals show good rate of convergence and great numerical stability under wide range of quantum numbers, orbital exponents, and internuclear distances. © 2001 Wiley Periodicals, Inc. Int J Quantum Chem, 2001