✦ LIBER ✦

Comprehensive strategy for the calculation of overlap integrals with Slater-type orbitals

✍ Scribed by Herbert W. Jones

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 141 KB
Volume: 61
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)61:6<881::aid-qua1>3.0.co;2-s

No coin nor oath required. For personal study only.

✦ Synopsis

A strategy is presented for the calculation of two-center overlap integrals over Slater-type orbitals. Displaced orbitals are expanded in spherical harmonics with Lowdin ␣-functions äs coefficients. The exponentials in the ␣-functions are expanded, leading to representation in terms of stored E and F matrices. For a given precision, the number of terms needed for each orbital for a specified harmonic, and its displacement multiplied by its screening constant, is predetermined and stored. A survey of these data is presented. The onedimensional integration needed for the overlap is done by Gauss᎐Legendre numerical integration over the interior region and analytically over the exterior. Complete stability is achieved and excellent results obtained. Implications for all multicenter molecular integrals are apparent.

📜 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 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

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 evaluation of overlap integrals w

On the evaluation of overlap integrals with the same screening parameters of Slater-type orbitals using binomial coefficients

✍ I. I. Guseinov; Aslan İli˙k; S. I. Allahverdiyev 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 196 KB 👁 2 views

A general formula has been established for the overlap integrals with the same screening parameters of Slater-type orbitals in terms of bionomial coefficients. The final results are especially useful for the calculation of these integrals for large quantum numbers, which occur in the multicenter int

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