Evaluation of Self-Friction Three-Center Nuclear Attraction Integrals with Integer and Noninteger Principal Quantum Numbers n over Slater Type Orbitals
We have proposed a new approach to evaluate self-friction (SF) three-center nuclear attraction integrals over integer and noninteger Slater type orbitals (STOs) by using Guseinov one-range addition theorem in standard convention. A complete orthonormal set of Guseinov ψα exponential type orbitals (ψ...
Saved in:
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2017-01-01
|
| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2017/1598951 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | We have proposed a new approach to evaluate self-friction (SF) three-center nuclear attraction integrals over integer and noninteger Slater type orbitals (STOs) by using Guseinov one-range addition theorem in standard convention. A complete orthonormal set of Guseinov ψα exponential type orbitals (ψα-ETOs, α=2,1,0,-1,-2,…) has been used to obtain the analytical expressions. The overlap integrals with noninteger quantum numbers occurring in SF three-center nuclear attraction integrals have been evaluated using Qnsq auxiliary functions. The accuracy of obtained formulas is satisfactory for arbitrary integer and noninteger principal quantum numbers. |
|---|---|
| ISSN: | 2090-9063 2090-9071 |