Data · dataset · 2023
A Bi−directional method for evaluating integrals involving higher transcendental functions. HyperRAF: A Julia package for new hyper−radial functions
Listed in Teesside University Research Data Repository
The electron repulsion integrals over Slater−type orbitals with non−integer principal quantum numbers are investigated.
Description
These integrals are useful in both non−relativistic and relativistic calculations of many−electron systems. They involve hyper−geometric functions that are practically difficult to compute.
Relationships free from hyper−geometric functions for expectation values of Coulomb potential (r_{21}^{-1}) are derived. These relationships are new and show that the complication coming from two−range nature of Laplace expansion for the Coulomb potential is removed. This is achieved by utilizing auxiliary functions represented in finite power series.
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They serve as essential components in deriving straightforward recurrence relationships for electron repulsion integrals. In the context of computing the expectation values of potentials with arbitrary power, the methodology presented here for evaluation of these integrals forms the initial condition. It is also adapted to multi−center integrals.
Links
Where it is published
- DOI doi.org/10.17632/6pbv2y7s42.1 ↗
DOI / persistent id · from researchdata tees ac uk
Catalogue records · 1
- OAI-PMH record data.mendeley.com/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Adata… ↗
metadata API · from researchdata tees ac uk
Topics
- From keywords
- Earth & Environmental Science · Physics
Provenance · 1 source records, 7 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/6pbv2y7s42.1 | 12 h ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:physics | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| description | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/description |
| license | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/rights |
| publication_date | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| title | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/title |