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Computation of overlap integrals over Slater‐type orbitals using auxiliary functions
Author(s) -
Guseinov I. I.,
Özmen A.,
Atav Ü.,
Yüksel H.
Publication year - 1998
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/(sici)1097-461x(1998)67:4<199::aid-qua1>3.0.co;2-q
Subject(s) - atomic orbital , computation , orbital overlap , binomial coefficient , slater integrals , product (mathematics) , type (biology) , slater type orbital , recurrence relation , mathematics , quantum mechanics , computational chemistry , physics , chemistry , mathematical analysis , linear combination of atomic orbitals , combinatorics , algorithm , electron , geometry , ecology , biology
Analytical expressions through the binomial coefficients and recursive relations are derived for the expansion coefficients of overlap integrals in terms of a product of well‐known auxiliary functions A k and B k . These formulas are especially useful for the calculation of overlap integrals for large quantum numbers. Accuracy of the computer results is satisfactory for the values of quantum numbers up to 50 and for the arbitrary values of screening constants of atomic orbitals and internuclear distances. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 199–204, 1998