Data · dataset · 1996
Nonreactive atom/molecule-surface scattering within the finite basis wave packet method
Listed in Teesside University Research Data Repository
Description
Abstract
A quantum wave packet code for studying nonreactive scattering of closed-shell atoms or diatomic molecules from a rigid surface is described. The time evolution relies on the Chebychev propagator. Up to 5 collider degrees of freedom, 3 in translation and 2 in rotation, are treated in a pseudospectral way with the momentum or finite basis representation as the primary space.
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Potential matrix elements are efficiently evaluated by means of sequential 1D transformations between momentum and coord... Title of program: FBWPSURF Catalogue Id: ADDR_v1_0 Nature of problem The scattering matrix and transition probabilities are computed for the nonreactive collisions of closed-shell atoms or diatomic molecules with a rigid surface. The inelastic channels which are considered are the diffractive scattering and the rotational (de-) excitation for a diatomic collider.
The surface unit cell has the general form of a parallelogram. One may appropriately reduce the dimensionality by defining either a 1D vs a 2D corrugation or a flat surface. Versions of this program held in the CPC repository in Mendeley Data ADDR_v1_0; FBWPSURF; 10.1016/0010-4655(96)00064-1 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/10.17632/668rfbvf6c.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 · Condensed matter physics · Earth & Environmental Science · Life Sciences · Physical chemistry · Physics
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/668rfbvf6c.1 | 18 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].anzsrc:group:5104 | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Condensed Matter Physics'] |
| 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 |