| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1808504 | Physica B: Condensed Matter | 2016 | 4 Pages |
Abstract
Expressions of products AkBk, where Ak and Bk are incomplete gamma functions, are given for evaluation of two-center overlap integrals (TCOIs) over unnormalized Slater-type orbitals (STOs). The polynomials of AkBk have been derived after the method proposed by Lofthus and pertain to two-center bonds of σ, π, δ, and φ axial symmetries. The functions of AkBk have been arranged in pairs of s, p, d, and f STOs with principal quantum numbers between 1 and 5. The contributions of these functions to various TCOIs have been evaluated and discussed. The formulae are applicable as input matrices for computations of TCOIs.
Keywords
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Dimitar Petrov,