✦ LIBER ✦

Calculation of molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals and basic one-center Coulomb integrals

✍ Scribed by Israfil Guseinov; Bahtiyar Mamedov; Afet Rzaeva

Publisher: Springer-Verlag
Year: 2002
Tongue: English
Weight: 78 KB
Volume: 8
Category: Article
ISSN: 1610-2940
DOI: 10.1007/s00894-002-0079-8

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

On the calculation of arbitrary multiele

On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. II. Two-center expansion method

✍ I. I. Guseinov; B. A. Mamedov 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 186 KB 👁 2 views

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

On the calculation of arbitrary multiele

On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals I. Single-center expansion method

✍ I. I. Guseinov; B. A. Mamedov 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 173 KB 👁 2 views

The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu

Calculation of overlap integrals over Sl

Calculation of overlap integrals over Slater-type orbitals using translational and rotational transformations for spherical harmonics

✍ I. I. Guseinov; B. A. Mamedov 📂 Article 📅 2000 🏛 Springer 🌐 English ⚖ 82 KB

Calculation of two-center nuclear attrac

Calculation of two-center nuclear attraction integrals over slater type orbitals in molecular coordinate system

✍ B. A. Mamedov 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 274 KB

Calculation of three-center electric and

Calculation of three-center electric and magnetic multipole moment integrals using translation formulas for Slater-type orbitals

✍ I. I. Guseinov; B. A. Mamedov; M. Orbay 📂 Article 📅 2000 🏛 Springer 🌐 English ⚖ 89 KB

Calculation of the one-electron two-cent

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

✍ Sidi Mohamed Mekelleche; Abdellatif Baba-Ahmed 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB 👁 1 views

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