Premium
Computation of two‐center Coulomb integrals over Slater‐type orbitals using elliptical coordinates
Author(s) -
Özmen Ayhan,
Karakaş Asli,
Atav Ülfet,
Yakar Yusuf
Publication year - 2002
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.10339
Subject(s) - coulomb , atomic orbital , slater type orbital , slater integrals , type (biology) , elliptic coordinate system , computation , benchmark (surveying) , center (category theory) , recurrence relation , mathematical physics , mathematics , physics , quantum mechanics , pure mathematics , mathematical analysis , spherical coordinate system , linear combination of atomic orbitals , chemistry , algorithm , electron , crystallography , ecology , geodesy , biology , geography
A general analytic formula is obtained for the two‐center Coulomb integrals over Slater‐type orbitals in elliptical coordinates. Finite series expansions are used in the evaluation of the radial part of the integrals. The analytic formula is expressed in terms of a product of the well‐known auxiliary functions A k ( p ) and B k ( p ) and incomplete gamma functions. Recursive relations for the computer evaluation of these functions are given as well. The recursive relations are stable and our computer results are in good agreement with the benchmark values given in the literature. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003