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Computer-generated formulas for some three-center molecular integrals over Slater-type orbitals

✍ Scribed by Herbert W. Jones

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
187 KB
Volume
23
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Exact computer‐generated formulas can be produced for each term of an infinite series that gives the value of three‐center Coulomb integrals over Slater‐type orbitals of the s‐type with equal screening constants. As a specific example, the Coulomb energy of an equilateral triangular arrangement of all 1s orbitals is calculated using seven terms of an infinite expansion to obtain an answer comparable to earlier work in elliptic coordinates. Generalization to all three‐center cases of this implementation of the Löwdin α‐function method is straightforward.

📜 SIMILAR VOLUMES

Computer-generated formulas for two-cent
Computer-generated formulas for two-center coulomb integrals over slater‒ type orbitals
✍ Herbert W. Jones 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 326 KB

## Abstract Formulas can be automatically generated for all two‐center Coulomb integrals over Slater‐type orbitals by means of the “__C__‐matrix” single‐center expansion method with use of “computer algebra.” The formula coefficients may be stored in two‐dimensional arrays.

Computer-generated formulas for overlap
Computer-generated formulas for overlap integrals of slater-type orbitals
✍ Herbert W. Jones 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 217 KB

## Abstract Using a modified form of Sharma's method for the expansion of a Slater‐type orbital in spherical harmonics about a displaced center, a general expression for the overlap integral between two orbitals is derived that is equivalent to that given by Sharma. By use of a simple kind of “comp

Approximation of three-center nuclear at
Approximation of three-center nuclear attraction integrals over slater-type orbitals
✍ J. Reinhold; H. Zwanziger; Ch. Meyer 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 385 KB

A simple method for the rppro.ximation of three-center nuclear attraction integrals is given. In (x,ll/r,lx$ the point charge is expanded aroung the center 6. For the terms of the expansion in the potential a suitable appro.xbnation is used such that the integral is reduced to overlap-type integrals