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Evaluation of Two-center One- and Two-electron Integrals over Slater Type Orbitals

✍ Scribed by Yusuf Yakar; Ayhan Özmen; Ülfet Atav

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
212 KB
Volume
24
Category
Article
ISSN
0256-7660

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📜 SIMILAR VOLUMES

Analytic Löwdin alpha-function method fo
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✍ Herbert W. Jones 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 410 KB

Using the Lowdin alpha-function method in which displaced orbitals are expanded in spherical harmonics, two-center, two-electron repulsion integrals of the Coulomb, hybrid, and exchange type are done analytically using Slater-type orbitals. Computer algebra and integer arithmetic are used to obtain

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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. Gay

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✍ I. I. Guseinov 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 154 KB 👁 2 views

The analytical expressions are derived for the magnetic multipole moment integrals in terms of electric multipole moment integrals for which the closed formulas through the overlap integrals are obtained. By the use of the derived expressions in terms of overlap integrals, the electric and magnetic

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Using expansion formulas for the charge-density over Slater-type orbitals (STOs) obtained by the one of authors [I. I. Guseinov, J Mol Struct (Theochem) 1997, 417, 117] the multicenter molecular integrals with an arbitrary multielectron operator are expressed in terms of the overlap integrals with t