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Computer-generated formulas for overlap integrals of slater-type orbitals

✍ Scribed by Herbert W. Jones

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
217 KB
Volume
18
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 “computer algebra” this expression is developed here into a formula that is equivalent to earlier known ones and may have computational advantages when the generated formula coefficients are stored. This method is capable of extension to more complicated integrals.

📜 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 some thr
Computer-generated formulas for some three-center molecular integrals over Slater-type orbitals
✍ Herbert W. Jones 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 187 KB

## 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

Exact formulas for overlap integrals of
Exact formulas for overlap integrals of Slater-type orbitals with equal screening constants
✍ Herbert W. Jones 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 296 KB

## Abstract Exact formulas for 147 overlap integrals between Slater‐type orbitals with equal screening constants are presented in the most simplified form. This represents all combinations of orbitals with quantum numbers: 1 ≤ __N__ ≤ 5, 0 ≤ __L__ ≤ 3, and __M__ ≤ __L__. The formulas are automatica