Data · dataset · 1997
A routine to compute the energy and wave function forone-electron two-nuclei molecular systems
Listed in Teesside University Research Data Repository
Description
Abstract
The routine presented computes the molecular energy and wave function of one-electron two-hydrogen like nuclei systemswithin the adiabatic approximation. For particular forms of the electron-nucleus potential, also one-active electron systems may be considered. The method used is the one developed by Killingbeck associated with Miller's algorithm.
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Title of program: MOLSYS Catalogue Id: ADGE_v1_0 Nature of problem The program calculates the energy and the separation constant of the one-active electron molecular orbital at an array of points chosen by the user and the normalized wave function at a single point. A continuation option, to evaluate the wave function at several points, is provided. Versions of this program held in the CPC repository in Mendeley Data ADGE_v1_0; MOLSYS; 10.1016/S0010-4655(97)00058-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
Links
Where it is published
- DOI doi.org/10.17632/d975hz7742.1 ↗
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
- Chemistry · Earth & Environmental Science · Life Sciences · Physical chemistry · Physics
Provenance · 1 source records, 10 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/d975hz7742.1 | 15 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].anzsrc:group:3406 | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Physical Chemistry'] |
| concepts[field].local:field:chemistry | mapping · 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:life-sciences | 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_text | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| 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 |