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Calculation of molecular electric and magnetic multipole moment integrals of integer and noninteger n Slater orbitals using overlap integrals
Author(s) -
Guseinov I. I.,
Mamedov B. A.
Publication year - 2003
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.10522
Subject(s) - multipole expansion , slater integrals , atomic orbital , physics , slater type orbital , integer (computer science) , moment (physics) , fast multipole method , magnetic moment , spherical multipole moments , mathematics , mathematical physics , quantum mechanics , molecular orbital theory , electron , computer science , programming language
Closed formulas are established for the magnetic multipole moment integrals of integer and noninteger n Slater‐type orbitals (ISTOs and NISTOs) in terms of electric multipole moment integrals for which the analytic expressions through the overlap integrals with ISTOs and NISTOs are derived. The overlap integrals are evaluated by the use of auxiliary functions. Using the derived expressions the multipole moment integrals, and therefore the electric and magnetic properties of molecules, can be evaluated most efficiently and accurately. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003