Electric multipole moment integrals evaluated over slater-type orbitals
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 431–450, 13/20 March 1993
How to Cite
Zheng, X. and Zerner, M. C. (1993), Electric multipole moment integrals evaluated over slater-type orbitals. Int. J. Quantum Chem., 48: 431–450. doi: 10.1002/qua.560480843
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 11 MAY 1993
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.