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Calculation of the one-electron two-center integrals over Slater-type orbitals by means of the ellipsoidal coordinates method

✍ Scribed by Sidi Mohamed Mekelleche; Abdellatif Baba-Ahmed

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 180 KB
Volume: 63
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)63:4<843::aid-qua5>3.0.co;2-w

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✦ Synopsis

A method for the calculation of one-electron two-center integrals is described. Using an ellipsoidal coordinate system, both the overlap, kinetic energy, and nuclear attraction integrals are expressed in terms of the so-called sigma function w introduced by Baba-Ahmed et al. A. Baba-Ahmed and J. Gayoso, Int. J. Quant. Chem. 23, Ž . Ž .x 71 1983 , Eq. 51 and which is easily programmed for a computer. The present investigation offers an advantage in that general formulas are derived which facilitate computation of the overlap and related two-center integrals over all Slater-type orbitals Ž . STOs with eventual nonintegral values of the principal quantum number. The proposed w algorithm permits to avoid the procedure of interpolation A. Baba-Ahmed and J.

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