Unified analytical treatment of one-electron two-center integrals with noninteger n Slater-type orbitals

Authors
Mekelleche, SM Baba-Ahmed, A
Citation
Sm. Mekelleche et A. Baba-ahmed, Unified analytical treatment of one-electron two-center integrals with noninteger n Slater-type orbitals, THEOR CH AC, 103(6), 2000, pp. 463-468
Citations number
58
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
103
Issue
6
Year of publication
2000
Pages
463 - 468
Database
ISI
SICI code
1432-881X(200004)103:6<463:UATOOT>2.0.ZU;2-7
Abstract
A unified treatment of one-electron two-center integrals over noninteger n Slater-type orbitals is described. Using an appropriate prolate spheroidal coordinate system with the two atomic centers as foci, all the molecular in tegrals are expressed by a single analytical formula which can be readily a nd compactly programmed. The analysis of the numerical performance of the c omputational algorithm is also presented.