Premium
Electric multipole moment integrals evaluated over slater‐type orbitals
Author(s) -
Zheng Xuehe,
Zerner Michael C.
Publication year - 1993
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.560480843
Subject(s) - multipole expansion , quadrupole , dipole , slater integrals , basis set , atomic orbital , computation , basis (linear algebra) , rotation (mathematics) , moment (physics) , physics , set (abstract data type) , quantum mechanics , mathematics , electron , computer science , geometry , algorithm , density functional theory , programming language
Abstract We study integrals that arise in the calculation of electric multipole moments. A computational approach is developed to evaluate these integrals in an STO basis set in a straightforward, yet somewhat untraditional fashion. The computation involves a simple three‐step procedure: translation of all Cartesian parts to one center, local evaluation, and a single one‐sided rotation into the molecular frame. Some assessment on this method is discussed. An implementation of the method is presented in this paper to compute overlap, dipole, quadrupole, octopole, and hexadecapole moment integrals in a basis set that includes up to g orbitals. © 1993 John Wiley & Sons, Inc.